For BMRB entry 25437: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (F): N 121.785 121.785 119.991 1.794 RESID 3 (F): HA 4.792 4.792 4.011 0.781 RESID 3 (F): CA 56.407 56.407 59.238 -2.831 RESID 3 (F): CB 40.111 40.111 39.342 0.769 RESID 3 (F): H 8.534 8.534 7.977 0.557 RESID 4 (K): N 119.409 119.409 122.851 -3.442 RESID 4 (K): HA 4.452 4.452 4.073 0.379 RESID 4 (K): CA 54.774 54.774 54.267 0.507 RESID 4 (K): CB 35.710 35.710 35.230 0.480 RESID 4 (K): H 8.367 8.367 7.470 0.897 RESID 5 (F): N 124.495 124.495 119.831 4.664 RESID 5 (F): HA 4.873 4.873 4.533 0.340 RESID 5 (F): CA 58.636 58.636 56.912 1.724 RESID 5 (F): CB 39.217 39.217 38.069 1.148 RESID 5 (F): H 8.603 8.603 7.823 0.780 RESID 6 (G): N 108.622 108.622 112.410 -3.788 RESID 6 (G): CA 43.819 43.819 44.507 -0.688 RESID 6 (G): H 8.559 8.559 8.323 0.236 RESID 7 (K): N 119.341 119.341 120.665 -1.324 RESID 7 (K): HA 3.958 3.958 4.050 -0.092 RESID 7 (K): CA 60.087 60.087 59.533 0.554 RESID 7 (K): CB 32.399 32.399 32.390 0.009 RESID 7 (K): H 8.692 8.692 8.668 0.024 RESID 8 (N): N 118.555 118.555 116.898 1.657 RESID 8 (N): HA 4.551 4.551 4.653 -0.102 RESID 8 (N): CA 56.776 56.776 56.172 0.604 RESID 8 (N): CB 36.961 36.961 38.075 -1.113 RESID 8 (N): H 9.185 9.185 8.644 0.541 RESID 9 (S): N 118.632 118.632 117.128 1.504 RESID 9 (S): HA 4.283 4.283 4.372 -0.089 RESID 9 (S): CA 62.790 62.790 61.736 1.054 RESID 9 (S): CB 62.790 62.790 62.726 0.064 RESID 9 (S): H 8.076 8.076 8.120 -0.044 RESID 10 (E): N 120.882 120.882 121.017 -0.135 RESID 10 (E): HA 3.977 3.977 4.089 -0.112 RESID 10 (E): CA 59.409 59.409 59.646 -0.237 RESID 10 (E): CB 28.556 28.556 29.649 -1.093 RESID 10 (E): H 8.351 8.351 8.542 -0.191 RESID 11 (K): N 120.030 120.030 119.108 0.922 RESID 11 (K): HA 4.056 4.056 4.143 -0.087 RESID 11 (K): CA 59.477 59.477 58.424 1.053 RESID 11 (K): CB 32.032 32.032 32.185 -0.153 RESID 11 (K): H 7.937 7.937 7.434 0.503 RESID 12 (Q): N 114.749 114.749 119.265 -4.516 RESID 12 (Q): HA 4.147 4.147 4.042 0.105 RESID 12 (Q): CA 57.373 57.373 58.998 -1.625 RESID 12 (Q): CB 28.511 28.511 28.639 -0.128 RESID 12 (Q): H 7.562 7.562 8.250 -0.688 RESID 13 (L): N 121.751 121.751 118.180 3.571 RESID 13 (L): HA 3.880 3.880 4.261 -0.381 RESID 13 (L): CA 57.080 57.080 56.478 0.602 RESID 13 (L): CB 42.413 42.413 40.621 1.792 RESID 13 (L): H 8.725 8.725 8.131 0.594 RESID 14 (A): N 116.323 116.323 120.481 -4.158 RESID 14 (A): HA 4.070 4.070 4.215 -0.145 RESID 14 (A): CA 53.706 53.706 54.029 -0.323 RESID 14 (A): CB 18.020 18.020 18.805 -0.785 RESID 14 (A): H 7.574 7.574 7.642 -0.068 RESID 15 (T): N 104.034 104.034 109.911 -5.877 RESID 15 (T): HA 4.431 4.431 4.403 0.028 RESID 15 (T): CA 62.381 62.381 61.688 0.693 RESID 15 (T): CB 70.327 70.327 69.821 0.506 RESID 15 (T): H 7.326 7.326 7.594 -0.268 RESID 16 (V): N 112.438 112.438 122.250 -9.812 RESID 16 (V): HA 4.922 4.922 3.838 1.084 RESID 16 (V): CA 59.661 59.661 64.163 -4.502 RESID 16 (V): CB 32.989 32.989 32.933 0.056 RESID 16 (V): H 7.164 7.164 7.340 -0.176 RESID 17 (K): N 120.729 120.729 128.751 -8.022 RESID 17 (K): HA 4.230 4.230 4.316 -0.086 RESID 17 (K): CA 55.486 55.486 58.337 -2.851 RESID 17 (K): CB 32.079 32.079 30.736 1.343 RESID 17 (K): H 8.907 8.907 8.695 0.212 RESID 18 (P): HA 4.130 4.130 4.425 -0.295 RESID 18 (P): CA 65.813 65.813 63.110 2.703 RESID 18 (P): CB 31.864 31.864 31.978 -0.114 RESID 19 (E): N 117.608 117.608 117.932 -0.324 RESID 19 (E): HA 4.011 4.011 4.433 -0.422 RESID 19 (E): CA 61.031 61.031 56.360 4.671 RESID 19 (E): CB 29.117 29.117 29.413 -0.296 RESID 19 (E): H 9.714 9.714 8.669 1.045 RESID 20 (L): N 117.938 117.938 118.468 -0.530 RESID 20 (L): HA 4.258 4.258 4.013 0.245 RESID 20 (L): CA 56.261 56.261 58.215 -1.954 RESID 20 (L): CB 41.894 41.894 40.980 0.914 RESID 20 (L): H 7.188 7.188 7.946 -0.758 RESID 21 (Q): N 118.367 118.367 118.374 -0.007 RESID 21 (Q): HA 3.831 3.831 3.983 -0.152 RESID 21 (Q): CA 60.100 60.100 58.595 1.505 RESID 21 (Q): CB 27.745 27.745 27.430 0.315 RESID 21 (Q): H 7.805 7.805 8.535 -0.730 RESID 22 (K): N 116.715 116.715 119.742 -3.027 RESID 22 (K): HA 3.962 3.962 4.005 -0.043 RESID 22 (K): CA 59.816 59.816 59.266 0.550 RESID 22 (K): CB 32.520 32.520 31.747 0.773 RESID 22 (K): H 8.143 8.143 7.840 0.303 RESID 23 (V): N 118.397 118.397 119.590 -1.193 RESID 23 (V): HA 3.591 3.591 3.572 0.019 RESID 23 (V): CA 66.313 66.313 66.042 0.271 RESID 23 (V): CB 31.529 31.529 31.319 0.210 RESID 23 (V): H 7.715 7.715 7.601 0.114 RESID 24 (A): N 121.929 121.929 121.823 0.106 RESID 24 (A): HA 4.024 4.024 3.509 0.515 RESID 24 (A): CA 55.444 55.444 55.317 0.127 RESID 24 (A): CB 18.086 18.086 18.162 -0.076 RESID 24 (A): H 8.307 8.307 7.374 0.933 RESID 25 (R): N 114.491 114.491 119.476 -4.985 RESID 25 (R): HA 4.114 4.114 4.128 -0.014 RESID 25 (R): CA 60.717 60.717 59.694 1.023 RESID 25 (R): CB 29.257 29.257 30.334 -1.077 RESID 25 (R): H 8.224 8.224 8.317 -0.093 RESID 26 (R): N 119.944 119.944 119.094 0.850 RESID 26 (R): HA 4.223 4.223 3.988 0.235 RESID 26 (R): CA 57.097 57.097 59.164 -2.067 RESID 26 (R): CB 28.888 28.888 30.144 -1.256 RESID 26 (R): H 7.703 7.703 8.074 -0.371 RESID 27 (A): N 122.041 122.041 122.667 -0.626 RESID 27 (A): HA 3.611 3.611 3.934 -0.323 RESID 27 (A): CA 55.249 55.249 55.051 0.198 RESID 27 (A): CB 15.829 15.829 17.814 -1.985 RESID 27 (A): H 8.754 8.754 8.280 0.474 RESID 28 (L): N 117.421 117.421 118.375 -0.954 RESID 28 (L): HA 4.053 4.053 4.210 -0.157 RESID 28 (L): CA 57.757 57.757 58.206 -0.449 RESID 28 (L): CB 40.351 40.351 42.017 -1.666 RESID 28 (L): H 7.657 7.657 8.001 -0.344 RESID 29 (E): N 114.911 114.911 117.624 -2.713 RESID 29 (E): HA 4.023 4.023 4.155 -0.132 RESID 29 (E): CA 58.489 58.489 58.096 0.393 RESID 29 (E): CB 29.540 29.540 30.152 -0.612 RESID 29 (E): H 7.039 7.039 7.541 -0.502 RESID 30 (L): N 117.166 117.166 118.810 -1.644 RESID 30 (L): HA 4.281 4.281 4.003 0.278 RESID 30 (L): CA 55.266 55.266 56.656 -1.390 RESID 30 (L): CB 44.403 44.403 42.315 2.088 RESID 30 (L): H 7.353 7.353 8.225 -0.872 RESID 31 (S): N 116.260 116.260 114.827 1.433 RESID 31 (S): HA 4.557 4.557 4.267 0.290 RESID 31 (S): CA 55.723 55.723 57.938 -2.215 RESID 31 (S): CB 65.560 65.560 63.997 1.563 RESID 31 (S): H 7.742 7.742 7.918 -0.176 RESID 32 (P): HA 4.609 4.609 4.207 0.402 RESID 32 (P): CA 63.483 63.483 63.950 -0.467 RESID 32 (P): CB 31.236 31.236 31.526 -0.291 RESID 33 (Y): N 114.714 114.714 117.953 -3.239 RESID 33 (Y): HA 4.710 4.710 4.762 -0.052 RESID 33 (Y): CA 56.742 56.742 55.803 0.939 RESID 33 (Y): CB 41.506 41.506 39.788 1.718 RESID 33 (Y): H 7.727 7.727 7.423 0.304 RESID 34 (D): N 125.197 125.197 119.523 5.674 RESID 34 (D): HA 3.524 3.524 4.678 -1.154 RESID 34 (D): CA 52.353 52.353 55.780 -3.427 RESID 34 (D): CB 37.720 37.720 42.292 -4.572 RESID 34 (D): H 8.630 8.630 8.820 -0.190 RESID 35 (F): N 115.803 115.803 113.783 2.020 RESID 35 (F): HA 5.131 5.131 5.594 -0.463 RESID 35 (F): CA 55.839 55.839 56.637 -0.798 RESID 35 (F): CB 40.751 40.751 42.844 -2.093 RESID 35 (F): H 7.250 7.250 8.268 -1.018 RESID 36 (T): N 113.338 113.338 117.070 -3.732 RESID 36 (T): HA 4.769 4.769 4.646 0.123 RESID 36 (T): CA 58.833 58.833 59.246 -0.413 RESID 36 (T): CB 71.387 71.387 70.410 0.977 RESID 36 (T): H 9.026 9.026 8.998 0.028 RESID 37 (I): N 124.219 124.219 126.762 -2.543 RESID 37 (I): HA 4.676 4.676 4.313 0.363 RESID 37 (I): CA 58.395 58.395 61.909 -3.514 RESID 37 (I): CB 34.649 34.649 37.845 -3.196 RESID 37 (I): H 8.476 8.476 9.012 -0.536 RESID 38 (V): N 124.271 124.271 126.609 -2.338 RESID 38 (V): HA 3.981 3.981 4.223 -0.242 RESID 38 (V): CA 63.144 63.144 63.845 -0.701 RESID 38 (V): CB 32.658 32.658 33.138 -0.480 RESID 38 (V): H 8.640 8.640 8.781 -0.141 RESID 39 (Q): N 115.210 115.210 118.120 -2.910 RESID 39 (Q): HA 4.378 4.378 4.668 -0.290 RESID 39 (Q): CA 56.197 56.197 55.189 1.008 RESID 39 (Q): CB 33.463 33.463 31.725 1.738 RESID 39 (Q): H 7.305 7.305 7.864 -0.559 RESID 40 (G): N 116.022 116.022 112.487 3.535 RESID 40 (G): CA 45.347 45.347 45.292 0.055 RESID 40 (G): H 8.851 8.851 8.960 -0.109 RESID 41 (I): N 132.358 132.358 120.466 11.892 RESID 41 (I): HA 4.715 4.715 4.440 0.275 RESID 41 (I): CA 61.575 61.575 59.095 2.480 RESID 41 (I): CB 38.774 38.774 41.975 -3.201 RESID 41 (I): H 8.776 8.776 7.895 0.881 RESID 42 (R): N 123.358 123.358 127.315 -3.957 RESID 42 (R): HA 4.725 4.725 4.611 0.114 RESID 42 (R): CA 54.576 54.576 55.772 -1.196 RESID 42 (R): CB 33.425 33.425 30.883 2.542 RESID 42 (R): H 7.154 7.154 8.704 -1.550 RESID 43 (T): N 115.494 115.494 118.279 -2.785 RESID 43 (T): HA 4.539 4.539 4.351 0.188 RESID 43 (T): CA 61.022 61.022 61.706 -0.684 RESID 43 (T): CB 70.577 70.577 69.617 0.960 RESID 43 (T): H 8.519 8.519 8.485 0.034 RESID 44 (V): N 121.526 121.526 116.505 5.021 RESID 44 (V): HA 3.956 3.956 4.086 -0.130 RESID 44 (V): CA 63.977 63.977 64.035 -0.058 RESID 44 (V): CB 32.313 32.313 30.976 1.337 RESID 44 (V): H 8.516 8.516 8.277 0.239 RESID 45 (A): N 125.457 125.457 121.818 3.639 RESID 45 (A): HA 4.260 4.260 4.495 -0.235 RESID 45 (A): CA 53.278 53.278 53.156 0.122 RESID 45 (A): CB 18.641 18.641 19.564 -0.923 RESID 45 (A): H 8.311 8.311 7.979 0.332 RESID 46 (Q): N 118.271 118.271 119.824 -1.553 RESID 46 (Q): HA 4.232 4.232 4.112 0.120 RESID 46 (Q): CA 56.717 56.717 58.331 -1.614 RESID 46 (Q): CB 28.901 28.901 28.165 0.736 RESID 46 (Q): H 8.109 8.109 7.758 0.351 RESID 47 (S): N 116.127 116.127 114.574 1.553 RESID 47 (S): HA 4.361 4.361 4.218 0.143 RESID 47 (S): CA 59.082 59.082 60.509 -1.427 RESID 47 (S): CB 64.009 64.009 62.994 1.015 RESID 47 (S): H 8.199 8.199 8.172 0.027 RESID 48 (A): N 124.628 124.628 123.095 1.533 RESID 48 (A): HA 4.253 4.253 4.351 -0.098 RESID 48 (A): CA 53.325 53.325 54.102 -0.777 RESID 48 (A): CB 18.552 18.552 18.867 -0.315 RESID 48 (A): H 8.315 8.315 8.202 0.113 RESID 49 (Q): N 119.160 119.160 118.335 0.825 RESID 49 (Q): HA 4.232 4.232 4.177 0.055 RESID 49 (Q): CA 56.850 56.850 57.338 -0.488 RESID 49 (Q): CB 28.992 28.992 28.700 0.292 RESID 49 (Q): H 8.153 8.153 7.850 0.303 RESID 50 (N): N 119.112 119.112 118.687 0.425 RESID 50 (N): HA 4.660 4.660 4.477 0.183 RESID 50 (N): CA 53.572 53.572 56.309 -2.737 RESID 50 (N): CB 38.376 38.376 38.762 -0.386 RESID 50 (N): H 8.205 8.205 8.054 0.151 RESID 51 (I): N 120.639 120.639 114.190 6.449 RESID 51 (I): HA 4.095 4.095 4.349 -0.254 RESID 51 (I): CA 61.954 61.954 60.314 1.640 RESID 51 (I): CB 38.414 38.414 36.345 2.069 RESID 51 (I): H 7.939 7.939 7.223 0.716 RESID 52 (A): N 126.459 126.459 123.234 3.225 RESID 52 (A): HA 4.246 4.246 3.996 0.250 RESID 52 (A): CA 53.189 53.189 54.207 -1.018 RESID 52 (A): CB 18.453 18.453 18.607 -0.154 RESID 52 (A): H 8.251 8.251 8.037 0.214 RESID 53 (N): N 116.801 116.801 116.894 -0.093 RESID 53 (N): HA 4.648 4.648 4.450 0.198 RESID 53 (N): CA 53.425 53.425 55.483 -2.058 RESID 53 (N): CB 38.600 38.600 38.885 -0.285 RESID 53 (N): H 8.230 8.230 8.117 0.113 RESID 54 (G): N 108.549 108.549 106.205 2.344 RESID 54 (G): CA 45.746 45.746 44.971 0.774 RESID 54 (G): H 8.191 8.191 7.892 0.299 RESID 55 (T): N 112.528 112.528 119.267 -6.739 RESID 55 (T): HA 4.282 4.282 4.121 0.161 RESID 55 (T): CA 62.118 62.118 62.912 -0.794 RESID 55 (T): CB 69.796 69.796 68.896 0.900 RESID 55 (T): H 8.003 8.003 8.134 -0.131 RESID 56 (S): N 116.986 116.986 122.866 -5.880 RESID 56 (S): HA 4.362 4.362 4.308 0.054 RESID 56 (S): CA 58.454 58.454 59.106 -0.652 RESID 56 (S): CB 63.762 63.762 63.195 0.567 RESID 56 (S): H 8.043 8.043 7.997 0.046 RESID 57 (F): N 121.981 121.981 122.784 -0.803 RESID 57 (F): HA 4.579 4.579 4.395 0.184 RESID 57 (F): CA 57.929 57.929 59.695 -1.766 RESID 57 (F): CB 39.068 39.068 38.899 0.169 RESID 57 (F): H 8.120 8.120 7.715 0.405 RESID 58 (L): N 121.621 121.621 118.632 2.989 RESID 58 (L): HA 4.174 4.174 4.512 -0.338 RESID 58 (L): CA 55.350 55.350 53.904 1.446 RESID 58 (L): CB 42.340 42.340 40.163 2.176 RESID 58 (L): H 7.806 7.806 7.477 0.329 RESID 59 (K): N 120.388 120.388 119.840 0.548 RESID 59 (K): HA 4.230 4.230 4.178 0.052 RESID 59 (K): CA 55.823 55.823 56.962 -1.139 RESID 59 (K): CB 32.616 32.616 32.022 0.594 RESID 59 (K): H 8.068 8.068 7.402 0.666 RESID 60 (D): N 121.094 121.094 123.385 -2.291 RESID 60 (D): HA 4.828 4.828 4.890 -0.062 RESID 60 (D): CA 53.698 53.698 52.550 1.148 RESID 60 (D): CB 41.652 41.652 42.060 -0.408 RESID 60 (D): H 7.959 7.959 8.272 -0.313 RESID 61 (P): HA 4.388 4.388 4.529 -0.141 RESID 61 (P): CA 63.263 63.263 63.085 0.178 RESID 61 (P): CB 31.697 31.697 30.380 1.317 RESID 62 (S): N 115.353 115.353 117.002 -1.649 RESID 62 (S): HA 4.365 4.365 4.545 -0.180 RESID 62 (S): CA 59.258 59.258 57.199 2.059 RESID 62 (S): CB 63.634 63.634 63.805 -0.171 RESID 62 (S): H 8.420 8.420 8.292 0.128 RESID 63 (K): N 122.360 122.360 121.261 1.099 RESID 63 (K): HA 4.266 4.266 4.146 0.120 RESID 63 (K): CA 56.628 56.628 58.012 -1.384 RESID 63 (K): CB 29.327 29.327 32.446 -3.119 RESID 63 (K): H 8.405 8.405 8.548 -0.143 RESID 65 (K): N 125.418 125.418 119.280 6.138 RESID 65 (K): HA 4.146 4.146 4.656 -0.510 RESID 65 (K): CA 63.350 63.350 56.301 7.049 RESID 65 (K): CB 31.891 31.891 32.816 -0.924 RESID 65 (K): H 8.369 8.369 8.967 -0.598 RESID 66 (H): N 121.236 121.236 119.439 1.797 RESID 66 (H): HA 4.545 4.545 4.406 0.139 RESID 66 (H): CA 59.256 59.256 59.245 0.011 RESID 66 (H): CB 28.619 28.619 29.587 -0.968 RESID 66 (H): H 8.758 8.758 8.614 0.144 RESID 67 (I): N 120.137 120.137 117.841 2.296 RESID 67 (I): HA 4.372 4.372 3.926 0.446 RESID 67 (I): CA 63.961 63.961 63.200 0.761 RESID 67 (I): CB 37.935 37.935 36.194 1.741 RESID 67 (I): H 7.849 7.849 8.005 -0.156 RESID 68 (T): N 104.067 104.067 111.675 -7.608 RESID 68 (T): HA 4.397 4.397 4.315 0.082 RESID 68 (T): CA 61.343 61.343 62.578 -1.235 RESID 68 (T): CB 68.473 68.473 69.263 -0.790 RESID 68 (T): H 7.168 7.168 7.847 -0.679 RESID 69 (G): N 107.308 107.308 110.404 -3.096 RESID 69 (G): CA 46.665 46.665 46.086 0.579 RESID 69 (G): H 7.169 7.169 7.723 -0.554 RESID 70 (D): N 114.629 114.629 117.569 -2.940 RESID 70 (D): HA 4.734 4.734 4.664 0.070 RESID 70 (D): CA 54.627 54.627 53.087 1.540 RESID 70 (D): CB 44.451 44.451 41.281 3.170 RESID 70 (D): H 7.644 7.644 7.694 -0.050 RESID 71 (A): N 118.917 118.917 119.418 -0.501 RESID 71 (A): HA 5.062 5.062 5.042 0.020 RESID 71 (A): CA 51.498 51.498 51.291 0.207 RESID 71 (A): CB 21.994 21.994 21.862 0.132 RESID 71 (A): H 7.529 7.529 7.272 0.257 RESID 72 (I): N 110.818 110.818 113.559 -2.741 RESID 72 (I): HA 5.249 5.249 4.517 0.732 RESID 72 (I): CA 58.821 58.821 60.469 -1.648 RESID 72 (I): CB 43.709 43.709 42.093 1.616 RESID 72 (I): H 8.449 8.449 8.812 -0.362 RESID 73 (D): N 117.790 117.790 121.141 -3.351 RESID 73 (D): HA 6.094 6.094 5.477 0.617 RESID 73 (D): CA 52.090 52.090 53.381 -1.291 RESID 73 (D): CB 42.655 42.655 45.253 -2.598 RESID 73 (D): H 8.442 8.442 8.996 -0.554 RESID 74 (F): N 122.479 122.479 122.429 0.050 RESID 74 (F): HA 6.173 6.173 5.481 0.692 RESID 74 (F): CA 54.775 54.775 55.696 -0.921 RESID 74 (F): CB 44.115 44.115 42.607 1.508 RESID 74 (F): H 9.463 9.463 8.551 0.912 RESID 75 (A): N 118.862 118.862 121.304 -2.442 RESID 75 (A): HA 4.453 4.453 4.345 0.108 RESID 75 (A): CA 50.134 50.134 49.064 1.070 RESID 75 (A): CB 21.020 21.020 21.373 -0.353 RESID 75 (A): H 8.575 8.575 9.263 -0.688 RESID 76 (P): HA 4.466 4.466 4.819 -0.353 RESID 76 (P): CA 62.353 62.353 63.016 -0.663 RESID 76 (P): CB 32.135 32.135 31.290 0.845 RESID 77 (Y): N 126.211 126.211 126.123 0.088 RESID 77 (Y): HA 4.835 4.835 4.630 0.205 RESID 77 (Y): CA 56.830 56.830 59.025 -2.195 RESID 77 (Y): CB 40.384 40.384 40.615 -0.231 RESID 77 (Y): H 8.357 8.357 8.543 -0.186 RESID 78 (I): N 124.613 124.613 124.205 0.408 RESID 78 (I): HA 4.210 4.210 4.342 -0.132 RESID 78 (I): CA 59.941 59.941 60.400 -0.459 RESID 78 (I): CB 40.652 40.652 42.255 -1.603 RESID 78 (I): H 8.334 8.334 8.960 -0.626 RESID 79 (N): N 126.361 126.361 125.929 0.432 RESID 79 (N): HA 4.339 4.339 4.471 -0.132 RESID 79 (N): CA 53.937 53.937 53.543 0.394 RESID 79 (N): CB 36.887 36.887 37.881 -0.994 RESID 79 (N): H 9.444 9.444 9.122 0.322 RESID 80 (G): N 102.068 102.068 102.669 -0.601 RESID 80 (G): CA 45.663 45.663 45.597 0.066 RESID 80 (G): H 8.240 8.240 8.734 -0.494 RESID 81 (K): N 117.260 117.260 116.341 0.919 RESID 81 (K): HA 4.534 4.534 4.452 0.082 RESID 81 (K): CA 54.226 54.226 53.804 0.422 RESID 81 (K): CB 35.655 35.655 35.146 0.509 RESID 81 (K): H 7.046 7.046 7.513 -0.467 RESID 82 (I): N 122.347 122.347 120.575 1.772 RESID 82 (I): HA 4.091 4.091 3.344 0.747 RESID 82 (I): CA 62.621 62.621 62.137 0.484 RESID 82 (I): CB 37.833 37.833 37.766 0.067 RESID 82 (I): H 8.418 8.418 8.270 0.148 RESID 83 (D): N 128.498 128.498 127.050 1.448 RESID 83 (D): HA 4.808 4.808 4.755 0.053 RESID 83 (D): CA 51.619 51.619 52.986 -1.367 RESID 83 (D): CB 41.079 41.079 39.995 1.084 RESID 83 (D): H 8.028 8.028 8.132 -0.104 RESID 84 (W): N 121.807 121.807 122.930 -1.123 RESID 84 (W): HA 4.574 4.574 4.583 -0.009 RESID 84 (W): CA 58.456 58.456 58.215 0.241 RESID 84 (W): CB 30.177 30.177 30.502 -0.325 RESID 84 (W): H 8.081 8.081 7.852 0.229 RESID 85 (N): N 113.227 113.227 115.052 -1.825 RESID 85 (N): HA 4.975 4.975 4.660 0.315 RESID 85 (N): CA 53.430 53.430 53.342 0.088 RESID 85 (N): CB 40.162 40.162 39.149 1.013 RESID 85 (N): H 8.386 8.386 8.107 0.279 RESID 86 (D): N 118.821 118.821 122.271 -3.450 RESID 86 (D): HA 4.813 4.813 4.693 0.120 RESID 86 (D): CA 52.255 52.255 53.461 -1.206 RESID 86 (D): CB 37.613 37.613 40.033 -2.420 RESID 86 (D): H 7.405 7.405 7.916 -0.511 RESID 87 (L): N 127.177 127.177 122.659 4.518 RESID 87 (L): HA 4.055 4.055 4.072 -0.017 RESID 87 (L): CA 58.321 58.321 56.836 1.485 RESID 87 (L): CB 40.887 40.887 41.697 -0.810 RESID 87 (L): H 8.274 8.274 7.687 0.587 RESID 88 (E): N 114.132 114.132 120.022 -5.890 RESID 88 (E): HA 3.938 3.938 4.053 -0.115 RESID 88 (E): CA 59.437 59.437 59.557 -0.120 RESID 88 (E): CB 27.987 27.987 29.526 -1.539 RESID 88 (E): H 8.257 8.257 8.283 -0.026 RESID 89 (A): N 122.075 122.075 121.663 0.412 RESID 89 (A): HA 3.799 3.799 4.380 -0.581 RESID 89 (A): CA 54.703 54.703 54.904 -0.201 RESID 89 (A): CB 17.635 17.635 18.201 -0.566 RESID 89 (A): H 7.418 7.418 7.851 -0.433 RESID 90 (F): N 116.551 116.551 118.521 -1.970 RESID 90 (F): HA 4.025 4.025 4.308 -0.283 RESID 90 (F): CA 64.150 64.150 60.236 3.914 RESID 90 (F): CB 38.965 38.965 38.887 0.078 RESID 90 (F): H 7.777 7.777 7.733 0.044 RESID 91 (W): N 119.390 119.390 121.420 -2.030 RESID 91 (W): HA 4.578 4.578 4.203 0.375 RESID 91 (W): CA 59.217 59.217 61.071 -1.853 RESID 91 (W): CB 29.802 29.802 28.965 0.837 RESID 91 (W): H 7.821 7.821 7.893 -0.072 RESID 92 (A): N 121.275 121.275 120.961 0.314 RESID 92 (A): HA 4.124 4.124 3.987 0.137 RESID 92 (A): CA 55.229 55.229 54.588 0.641 RESID 92 (A): CB 18.870 18.870 18.183 0.687 RESID 92 (A): H 8.242 8.242 7.593 0.649 RESID 93 (V): N 120.454 120.454 118.617 1.837 RESID 93 (V): HA 3.600 3.600 3.726 -0.126 RESID 93 (V): CA 66.424 66.424 66.185 0.239 RESID 93 (V): CB 30.676 30.676 32.147 -1.471 RESID 93 (V): H 8.259 8.259 8.161 0.098 RESID 94 (K): N 122.098 122.098 120.526 1.572 RESID 94 (K): HA 3.690 3.690 3.737 -0.047 RESID 94 (K): CA 60.959 60.959 59.531 1.428 RESID 94 (K): CB 31.484 31.484 31.693 -0.209 RESID 94 (K): H 8.382 8.382 8.187 0.195 RESID 95 (K): N 118.030 118.030 118.673 -0.643 RESID 95 (K): HA 3.958 3.958 4.036 -0.078 RESID 95 (K): CA 59.212 59.212 58.902 0.310 RESID 95 (K): CB 31.219 31.219 31.931 -0.712 RESID 95 (K): H 7.957 7.957 7.779 0.178 RESID 96 (A): N 124.359 124.359 120.575 3.784 RESID 96 (A): HA 4.229 4.229 4.122 0.107 RESID 96 (A): CA 55.422 55.422 54.696 0.726 RESID 96 (A): CB 17.148 17.148 18.353 -1.205 RESID 96 (A): H 7.668 7.668 7.582 0.086 RESID 97 (F): N 117.446 117.446 119.182 -1.736 RESID 97 (F): HA 3.883 3.883 4.153 -0.270 RESID 97 (F): CA 63.187 63.187 61.959 1.228 RESID 97 (F): CB 40.401 40.401 39.279 1.121 RESID 97 (F): H 8.369 8.369 8.161 0.208 RESID 98 (E): N 119.148 119.148 118.197 0.951 RESID 98 (E): HA 4.140 4.140 3.955 0.185 RESID 98 (E): CA 59.610 59.610 58.961 0.649 RESID 98 (E): CB 29.444 29.444 28.964 0.480 RESID 98 (E): H 8.821 8.821 8.184 0.637 RESID 99 (Q): N 120.727 120.727 119.080 1.647 RESID 99 (Q): HA 4.061 4.061 4.157 -0.096 RESID 99 (Q): CA 59.130 59.130 58.154 0.976 RESID 99 (Q): CB 27.524 27.524 28.837 -1.313 RESID 99 (Q): H 8.436 8.436 7.899 0.537 RESID 100 (A): N 122.603 122.603 121.889 0.714 RESID 100 (A): HA 3.886 3.886 4.382 -0.496 RESID 100 (A): CA 55.399 55.399 54.519 0.880 RESID 100 (A): CB 19.472 19.472 18.240 1.232 RESID 100 (A): H 8.433 8.433 8.169 0.264 RESID 101 (G): N 104.253 104.253 106.383 -2.130 RESID 101 (G): CA 47.843 47.843 46.628 1.215 RESID 101 (G): H 9.035 9.035 8.084 0.951 RESID 102 (K): N 121.912 121.912 121.136 0.776 RESID 102 (K): HA 4.116 4.116 4.107 0.009 RESID 102 (K): CA 59.314 59.314 58.829 0.485 RESID 102 (K): CB 32.179 32.179 32.135 0.044 RESID 102 (K): H 7.928 7.928 7.442 0.486 RESID 103 (E): N 119.382 119.382 119.065 0.317 RESID 103 (E): HA 3.989 3.989 4.184 -0.195 RESID 103 (E): CA 59.093 59.093 58.295 0.798 RESID 103 (E): CB 30.127 30.127 29.562 0.565 RESID 103 (E): H 8.406 8.406 7.686 0.720 RESID 104 (L): N 115.551 115.551 117.995 -2.444 RESID 104 (L): HA 4.360 4.360 4.287 0.073 RESID 104 (L): CA 55.185 55.185 55.230 -0.045 RESID 104 (L): CB 43.105 43.105 42.451 0.654 RESID 104 (L): H 7.999 7.999 8.029 -0.030 RESID 105 (G): N 110.561 110.561 105.262 5.299 RESID 105 (G): CA 46.480 46.480 45.362 1.118 RESID 105 (G): H 7.898 7.898 7.731 0.167 RESID 106 (I): N 121.745 121.745 120.328 1.417 RESID 106 (I): HA 4.227 4.227 3.872 0.355 RESID 106 (I): CA 59.717 59.717 61.867 -2.151 RESID 106 (I): CB 41.096 41.096 38.820 2.276 RESID 106 (I): H 8.428 8.428 7.765 0.663 RESID 107 (K): N 127.736 127.736 127.672 0.064 RESID 107 (K): HA 4.275 4.275 4.161 0.114 RESID 107 (K): CA 57.224 57.224 56.751 0.473 RESID 107 (K): CB 32.752 32.752 31.699 1.053 RESID 107 (K): H 8.489 8.489 8.452 0.037 RESID 108 (L): N 122.881 122.881 125.580 -2.699 RESID 108 (L): HA 5.235 5.235 4.649 0.586 RESID 108 (L): CA 53.287 53.287 54.074 -0.787 RESID 108 (L): CB 47.016 47.016 45.321 1.696 RESID 108 (L): H 8.049 8.049 8.115 -0.066 RESID 109 (R): N 120.726 120.726 124.229 -3.503 RESID 109 (R): HA 4.438 4.438 4.112 0.326 RESID 109 (R): CA 55.193 55.193 55.788 -0.595 RESID 109 (R): CB 33.519 33.519 33.931 -0.412 RESID 109 (R): H 8.736 8.736 7.896 0.840 RESID 110 (F): N 121.516 121.516 120.638 0.878 RESID 110 (F): HA 5.303 5.303 5.026 0.277 RESID 110 (F): CA 56.644 56.644 55.549 1.095 RESID 110 (F): CB 40.602 40.602 40.584 0.018 RESID 110 (F): H 8.707 8.707 8.148 0.559 RESID 111 (G): N 108.992 108.992 109.207 -0.215 RESID 111 (G): CA 45.604 45.604 44.636 0.967 RESID 111 (G): H 7.819 7.819 9.059 -1.240 RESID 112 (A): N 111.448 111.448 124.302 -12.854 RESID 112 (A): HA 3.858 3.858 4.626 -0.768 RESID 112 (A): CA 52.083 52.083 53.073 -0.990 RESID 112 (A): CB 18.655 18.655 20.128 -1.473 RESID 112 (A): H 7.945 7.945 7.756 0.189 RESID 113 (D): N 106.770 106.770 119.491 -12.721 RESID 113 (D): HA 5.157 5.157 4.478 0.679 RESID 113 (D): CA 52.285 52.285 56.557 -4.272 RESID 113 (D): CB 41.465 41.465 41.327 0.138 RESID 113 (D): H 7.000 7.000 8.475 -1.475 RESID 114 (W): N 119.829 119.829 121.133 -1.304 RESID 114 (W): HA 4.184 4.184 4.290 -0.106 RESID 114 (W): CA 61.455 61.455 61.122 0.333 RESID 114 (W): CB 26.427 26.427 29.445 -3.018 RESID 114 (W): H 7.589 7.589 8.600 -1.011 RESID 115 (N): N 117.900 117.900 116.050 1.850 RESID 115 (N): HA 4.548 4.548 4.085 0.463 RESID 115 (N): CA 55.955 55.955 54.455 1.500 RESID 115 (N): CB 36.818 36.818 37.585 -0.767 RESID 115 (N): H 9.503 9.503 8.312 1.191 RESID 116 (A): N 123.758 123.758 122.492 1.266 RESID 116 (A): HA 4.181 4.181 3.859 0.322 RESID 116 (A): CA 53.111 53.111 54.064 -0.953 RESID 116 (A): CB 16.596 16.596 17.994 -1.398 RESID 116 (A): H 8.079 8.079 7.489 0.590 RESID 117 (S): N 116.009 116.009 113.247 2.762 RESID 117 (S): HA 4.417 4.417 4.137 0.280 RESID 117 (S): CA 59.433 59.433 60.324 -0.891 RESID 117 (S): CB 65.026 65.026 63.441 1.585 RESID 117 (S): H 9.460 9.460 7.698 1.762 RESID 118 (G): N 115.031 115.031 108.867 6.164 RESID 118 (G): CA 45.197 45.197 45.273 -0.076 RESID 118 (G): H 10.733 10.733 7.771 2.962 RESID 119 (D): N 116.435 116.435 120.275 -3.840 RESID 119 (D): HA 4.590 4.590 4.613 -0.023 RESID 119 (D): CA 53.181 53.181 52.489 0.692 RESID 119 (D): CB 43.864 43.864 42.737 1.127 RESID 119 (D): H 7.770 7.770 7.838 -0.068 RESID 120 (Y): N 120.253 120.253 117.727 2.526 RESID 120 (Y): HA 6.088 6.088 4.453 1.635 RESID 120 (Y): CA 56.003 56.003 58.361 -2.358 RESID 120 (Y): CB 40.371 40.371 37.610 2.761 RESID 120 (Y): H 6.801 6.801 8.606 -1.805 RESID 121 (H): HA 4.537 4.537 4.463 0.074 RESID 121 (H): CA 59.002 59.002 57.626 1.376 RESID 121 (H): CB 27.950 27.950 30.269 -2.319 RESID 122 (D): N 111.622 111.622 117.836 -6.214 RESID 122 (D): HA 4.815 4.815 4.850 -0.035 RESID 122 (D): CA 51.612 51.612 55.940 -4.328 RESID 122 (D): CB 36.980 36.980 41.014 -4.034 RESID 122 (D): H 8.154 8.154 8.548 -0.394 RESID 124 (I): N 119.763 119.763 115.676 4.087 RESID 124 (I): HA 3.843 3.843 3.853 -0.010 RESID 124 (I): CA 64.714 64.714 62.725 1.988 RESID 124 (I): CB 36.859 36.859 37.330 -0.471 RESID 124 (I): H 7.639 7.639 8.288 -0.649 RESID 125 (K): N 121.010 121.010 117.650 3.360 RESID 125 (K): HA 4.109 4.109 4.071 0.038 RESID 125 (K): CA 59.241 59.241 57.562 1.679 RESID 125 (K): CB 31.985 31.985 31.644 0.341 RESID 125 (K): H 7.739 7.739 8.107 -0.368 RESID 126 (R): N 115.276 115.276 118.211 -2.935 RESID 126 (R): HA 4.338 4.338 4.265 0.073 RESID 126 (R): CA 57.189 57.189 56.512 0.677 RESID 126 (R): CB 31.015 31.015 31.133 -0.118 RESID 126 (R): H 7.904 7.904 7.524 0.380 RESID 127 (G): N 107.767 107.767 107.201 0.566 RESID 127 (G): CA 45.822 45.822 44.886 0.936 RESID 127 (G): H 7.912 7.912 7.742 0.170 RESID 128 (T): N 107.570 107.570 114.145 -6.575 RESID 128 (T): HA 4.252 4.252 4.502 -0.250 RESID 128 (T): CA 60.620 60.620 59.673 0.947 RESID 128 (T): CB 69.224 69.224 70.672 -1.448 RESID 128 (T): H 8.121 8.121 7.423 0.698 RESID 129 (Y): N 123.143 123.143 124.441 -1.298 RESID 129 (Y): HA 4.173 4.173 4.607 -0.434 RESID 129 (Y): CA 61.448 61.448 57.888 3.560 RESID 129 (Y): CB 38.796 38.796 38.961 -0.164 RESID 129 (Y): H 7.209 7.209 8.742 -1.533 RESID 130 (D): N 117.930 117.930 122.046 -4.116 RESID 130 (D): HA 4.641 4.641 4.393 0.248 RESID 130 (D): CA 53.440 53.440 57.004 -3.564 RESID 130 (D): CB 43.221 43.221 40.836 2.385 RESID 130 (D): H 8.216 8.216 8.491 -0.275 RESID 132 (G): N 107.481 107.481 110.117 -2.636 RESID 132 (G): CA 44.013 44.013 45.513 -1.500 RESID 132 (G): H 8.304 8.304 7.628 0.676 RESID 133 (H): N 117.609 117.609 123.207 -5.598 RESID 133 (H): HA 5.430 5.430 4.554 0.876 RESID 133 (H): CA 57.155 57.155 56.435 0.720 RESID 133 (H): CB 31.667 31.667 29.602 2.065 RESID 133 (H): H 6.942 6.942 7.402 -0.460 RESID 134 (V): N 133.201 133.201 122.759 10.442 RESID 134 (V): HA 4.254 4.254 4.572 -0.318 RESID 134 (V): CA 61.676 61.676 59.834 1.842 RESID 134 (V): CB 34.775 34.775 32.739 2.036 RESID 134 (V): H 9.127 9.127 8.140 0.987 RESID 135 (E): N 119.904 119.904 124.061 -4.157 RESID 135 (E): HA 5.458 5.458 5.054 0.404 RESID 135 (E): CA 52.126 52.126 53.674 -1.548 RESID 135 (E): CB 34.550 34.550 33.680 0.870 RESID 135 (E): H 8.501 8.501 7.801 0.700 RESID 136 (L): N 119.357 119.357 121.946 -2.589 RESID 136 (L): HA 4.432 4.432 4.543 -0.111 RESID 136 (L): CA 54.772 54.772 55.803 -1.031 RESID 136 (L): CB 42.524 42.524 42.524 0.000 RESID 136 (L): H 8.280 8.280 8.501 -0.221 N HA C CA CB H RESID 4 (K): -3.442 0.379 ----- 0.507 0.480 0.897 RESID 5 (F): 4.664 0.340 ----- 1.724 1.148 0.780 RESID 6 (G): -3.788 ----- ----- -0.688 ----- 0.236 RESID 7 (K): -1.324 -0.092 ----- 0.554 0.009 0.024 RESID 8 (N): 1.657 -0.102 ----- 0.604 -1.113 0.541 RESID 9 (S): 1.504 -0.089 ----- 1.054 0.064 -0.044 RESID 10 (E): -0.135 -0.112 ----- -0.237 -1.093 -0.191 RESID 11 (K): 0.922 -0.087 ----- 1.053 -0.153 0.503 RESID 12 (Q): -4.516 0.105 ----- -1.625 -0.128 -0.688 RESID 13 (L): 3.571 -0.381 ----- 0.602 1.792 0.594 RESID 14 (A): -4.158 -0.145 ----- -0.323 -0.785 -0.068 RESID 15 (T): -5.877 0.028 ----- 0.693 0.506 -0.268 RESID 16 (V): -9.812 1.084 ----- -4.502 0.056 -0.176 RESID 17 (K): -8.022 -0.086 ----- -2.851 1.343 0.212 RESID 18 (P): ----- -0.295 ----- 2.703 -0.114 ----- RESID 19 (E): -0.324 -0.422 ----- 4.671 -0.296 1.045 RESID 20 (L): -0.530 0.245 ----- -1.954 0.914 -0.758 RESID 21 (Q): -0.007 -0.152 ----- 1.505 0.315 -0.730 RESID 22 (K): -3.027 -0.043 ----- 0.550 0.773 0.303 RESID 23 (V): -1.193 0.019 ----- 0.271 0.210 0.114 RESID 24 (A): 0.106 0.515 ----- 0.127 -0.076 0.933 RESID 25 (R): -4.985 -0.014 ----- 1.023 -1.077 -0.093 RESID 26 (R): 0.850 0.235 ----- -2.067 -1.256 -0.371 RESID 27 (A): -0.626 -0.323 ----- 0.198 -1.985 0.474 RESID 28 (L): -0.954 -0.157 ----- -0.449 -1.666 -0.344 RESID 29 (E): -2.713 -0.132 ----- 0.393 -0.612 -0.502 RESID 30 (L): -1.644 0.278 ----- -1.390 2.088 -0.872 RESID 31 (S): 1.433 0.290 ----- -2.215 1.563 -0.176 RESID 32 (P): ----- 0.402 ----- -0.467 -0.291 ----- RESID 33 (Y): -3.239 -0.052 ----- 0.939 1.718 0.304 RESID 34 (D): 5.674 -1.154 ----- -3.427 -4.572 -0.190 RESID 35 (F): 2.020 -0.463 ----- -0.798 -2.093 -1.018 RESID 36 (T): -3.732 0.123 ----- -0.413 0.977 0.028 RESID 37 (I): -2.543 0.363 ----- -3.514 -3.196 -0.536 RESID 38 (V): -2.338 -0.242 ----- -0.701 -0.480 -0.141 RESID 39 (Q): -2.910 -0.290 ----- 1.008 1.738 -0.559 RESID 40 (G): 3.535 ----- ----- 0.055 ----- -0.109 RESID 41 (I): 11.892 0.275 ----- 2.480 -3.201 0.881 RESID 42 (R): -3.957 0.114 ----- -1.196 2.542 -1.550 RESID 43 (T): -2.785 0.188 ----- -0.684 0.960 0.034 RESID 44 (V): 5.021 -0.130 ----- -0.058 1.337 0.239 RESID 45 (A): 3.639 -0.235 ----- 0.122 -0.923 0.332 RESID 46 (Q): -1.553 0.120 ----- -1.614 0.736 0.351 RESID 47 (S): 1.553 0.143 ----- -1.427 1.015 0.027 RESID 48 (A): 1.533 -0.098 ----- -0.777 -0.315 0.113 RESID 49 (Q): 0.825 0.055 ----- -0.488 0.292 0.303 RESID 50 (N): 0.425 0.183 ----- -2.737 -0.386 0.151 RESID 51 (I): 6.449 -0.254 ----- 1.640 2.069 0.716 RESID 52 (A): 3.225 0.250 ----- -1.018 -0.154 0.214 RESID 53 (N): -0.093 0.198 ----- -2.058 -0.285 0.113 RESID 54 (G): 2.344 ----- ----- 0.774 ----- 0.299 RESID 55 (T): -6.739 0.161 ----- -0.794 0.900 -0.131 RESID 56 (S): -5.880 0.054 ----- -0.652 0.567 0.046 RESID 57 (F): -0.803 0.184 ----- -1.766 0.169 0.405 RESID 58 (L): 2.989 -0.338 ----- 1.446 2.176 0.329 RESID 59 (K): 0.548 0.052 ----- -1.139 0.594 0.666 RESID 60 (D): -2.291 -0.062 ----- 1.148 -0.408 -0.313 RESID 61 (P): ----- -0.141 ----- 0.178 1.317 ----- RESID 62 (S): -1.649 -0.180 ----- 2.059 -0.171 0.128 RESID 63 (K): 1.099 0.120 ----- -1.384 -3.119 -0.143 RESID 65 (K): 6.138 -0.510 ----- 7.049 -0.924 -0.598 RESID 66 (H): 1.797 0.139 ----- 0.011 -0.968 0.144 RESID 67 (I): 2.296 0.446 ----- 0.761 1.741 -0.156 RESID 68 (T): -7.608 0.082 ----- -1.235 -0.790 -0.679 RESID 69 (G): -3.096 ----- ----- 0.579 ----- -0.554 RESID 70 (D): -2.940 0.070 ----- 1.540 3.170 -0.050 RESID 71 (A): -0.501 0.020 ----- 0.207 0.132 0.257 RESID 72 (I): -2.741 0.732 ----- -1.648 1.616 -0.362 RESID 73 (D): -3.351 0.617 ----- -1.291 -2.598 -0.554 RESID 74 (F): 0.050 0.692 ----- -0.921 1.508 0.912 RESID 75 (A): -2.442 0.108 ----- 1.070 -0.353 -0.688 RESID 76 (P): ----- -0.353 ----- -0.663 0.845 ----- RESID 77 (Y): 0.088 0.205 ----- -2.195 -0.231 -0.186 RESID 78 (I): 0.408 -0.132 ----- -0.459 -1.603 -0.626 RESID 79 (N): 0.432 -0.132 ----- 0.394 -0.994 0.322 RESID 80 (G): -0.601 ----- ----- 0.066 ----- -0.494 RESID 81 (K): 0.919 0.082 ----- 0.422 0.509 -0.467 RESID 82 (I): 1.772 0.747 ----- 0.484 0.067 0.148 RESID 83 (D): 1.448 0.053 ----- -1.367 1.084 -0.104 RESID 84 (W): -1.123 -0.009 ----- 0.241 -0.325 0.229 RESID 85 (N): -1.825 0.315 ----- 0.088 1.013 0.279 RESID 86 (D): -3.450 0.120 ----- -1.206 -2.420 -0.511 RESID 87 (L): 4.518 -0.017 ----- 1.485 -0.810 0.587 RESID 88 (E): -5.890 -0.115 ----- -0.120 -1.539 -0.026 RESID 89 (A): 0.412 -0.581 ----- -0.201 -0.566 -0.433 RESID 90 (F): -1.970 -0.283 ----- 3.914 0.078 0.044 RESID 91 (W): -2.030 0.375 ----- -1.853 0.837 -0.072 RESID 92 (A): 0.314 0.137 ----- 0.641 0.687 0.649 RESID 93 (V): 1.837 -0.126 ----- 0.239 -1.471 0.098 RESID 94 (K): 1.572 -0.047 ----- 1.428 -0.209 0.195 RESID 95 (K): -0.643 -0.078 ----- 0.310 -0.712 0.178 RESID 96 (A): 3.784 0.107 ----- 0.726 -1.205 0.086 RESID 97 (F): -1.736 -0.270 ----- 1.228 1.121 0.208 RESID 98 (E): 0.951 0.185 ----- 0.649 0.480 0.637 RESID 99 (Q): 1.647 -0.096 ----- 0.976 -1.313 0.537 RESID 100 (A): 0.714 -0.496 ----- 0.880 1.232 0.264 RESID 101 (G): -2.130 ----- ----- 1.215 ----- 0.951 RESID 102 (K): 0.776 0.009 ----- 0.485 0.044 0.486 RESID 103 (E): 0.317 -0.195 ----- 0.798 0.565 0.720 RESID 104 (L): -2.444 0.073 ----- -0.045 0.654 -0.030 RESID 105 (G): 5.299 ----- ----- 1.118 ----- 0.167 RESID 106 (I): 1.417 0.355 ----- -2.151 2.276 0.663 RESID 107 (K): 0.064 0.114 ----- 0.473 1.053 0.037 RESID 108 (L): -2.699 0.586 ----- -0.787 1.696 -0.066 RESID 109 (R): -3.503 0.326 ----- -0.595 -0.412 0.840 RESID 110 (F): 0.878 0.277 ----- 1.095 0.018 0.559 RESID 111 (G): -0.215 ----- ----- 0.967 ----- -1.240 RESID 112 (A): -12.854 -0.768 ----- -0.990 -1.473 0.189 RESID 113 (D): -12.721 0.679 ----- -4.272 0.138 -1.475 RESID 114 (W): -1.304 -0.106 ----- 0.333 -3.018 -1.011 RESID 115 (N): 1.850 0.463 ----- 1.500 -0.767 1.191 RESID 116 (A): 1.266 0.322 ----- -0.953 -1.398 0.590 RESID 117 (S): 2.762 0.280 ----- -0.891 1.585 1.762 RESID 118 (G): 6.164 ----- ----- -0.076 ----- 2.962 RESID 119 (D): -3.840 -0.023 ----- 0.692 1.127 -0.068 RESID 120 (Y): 2.526 1.635 ----- -2.358 2.761 -1.805 RESID 121 (H): ----- 0.074 ----- 1.376 -2.319 ----- RESID 122 (D): -6.214 -0.035 ----- -4.328 -4.034 -0.394 RESID 124 (I): 4.087 -0.010 ----- 1.988 -0.471 -0.649 RESID 125 (K): 3.360 0.038 ----- 1.679 0.341 -0.368 RESID 126 (R): -2.935 0.073 ----- 0.677 -0.118 0.380 RESID 127 (G): 0.566 ----- ----- 0.936 ----- 0.170 RESID 128 (T): -6.575 -0.250 ----- 0.947 -1.448 0.698 RESID 129 (Y): -1.298 -0.434 ----- 3.560 -0.164 -1.533 RESID 130 (D): -4.116 0.248 ----- -3.564 2.385 -0.275 RESID 132 (G): -2.636 ----- ----- -1.500 ----- 0.676 RESID 133 (H): -5.598 0.876 ----- 0.720 2.065 -0.460 RESID 134 (V): 10.442 -0.318 ----- 1.842 2.036 0.987 RESID 135 (E): -4.157 0.404 ----- -1.548 0.870 0.700 RESID 136 (L): -2.589 -0.111 ----- -1.031 0.000 -0.221 DATA CS_STAT_INFO N RMS: 3.830 ppm Count: 126 Average Difference: 0.597 +/- 3.798 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 140 Average Difference: -0.069 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.682 ppm Count: 131 Average Difference: 0.066 +/- 1.687 ppm DATA CS_STAT_INFO CB RMS: 1.425 ppm Count: 120 Average Difference: -0.019 +/- 1.431 ppm DATA CS_STAT_INFO HN RMS: 0.643 ppm Count: 126 Average Difference: -0.058 +/- 0.643 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (F): N 121.785 121.785 120.133 1.652 RESID 3 (F): HA 4.792 4.792 4.267 0.525 RESID 3 (F): CA 56.407 56.407 58.358 -1.951 RESID 3 (F): CB 40.111 40.111 40.067 0.044 RESID 3 (F): H 8.534 8.534 8.011 0.523 RESID 4 (K): N 119.409 119.409 122.007 -2.598 RESID 4 (K): HA 4.452 4.452 4.024 0.428 RESID 4 (K): CA 54.774 54.774 54.078 0.696 RESID 4 (K): CB 35.710 35.710 35.519 0.191 RESID 4 (K): H 8.367 8.367 7.118 1.249 RESID 5 (F): N 124.495 124.495 119.932 4.563 RESID 5 (F): HA 4.873 4.873 4.422 0.451 RESID 5 (F): CA 58.636 58.636 57.142 1.494 RESID 5 (F): CB 39.217 39.217 38.009 1.208 RESID 5 (F): H 8.603 8.603 7.754 0.849 RESID 6 (G): N 108.622 108.622 112.133 -3.511 RESID 6 (G): CA 43.819 43.819 44.474 -0.655 RESID 6 (G): H 8.559 8.559 8.091 0.468 RESID 7 (K): N 119.341 119.341 120.777 -1.436 RESID 7 (K): HA 3.958 3.958 4.103 -0.145 RESID 7 (K): CA 60.087 60.087 59.938 0.150 RESID 7 (K): CB 32.399 32.399 32.370 0.029 RESID 7 (K): H 8.692 8.692 8.623 0.069 RESID 8 (N): N 118.555 118.555 116.507 2.048 RESID 8 (N): HA 4.551 4.551 4.636 -0.085 RESID 8 (N): CA 56.776 56.776 55.908 0.868 RESID 8 (N): CB 36.961 36.961 37.974 -1.014 RESID 8 (N): H 9.185 9.185 8.651 0.534 RESID 9 (S): N 118.632 118.632 117.683 0.949 RESID 9 (S): HA 4.283 4.283 4.191 0.092 RESID 9 (S): CA 62.790 62.790 62.129 0.661 RESID 9 (S): CB 62.790 62.790 62.896 -0.106 RESID 9 (S): H 8.076 8.076 8.195 -0.119 RESID 10 (E): N 120.882 120.882 119.944 0.938 RESID 10 (E): HA 3.977 3.977 3.978 -0.001 RESID 10 (E): CA 59.409 59.409 59.397 0.012 RESID 10 (E): CB 28.556 28.556 28.872 -0.316 RESID 10 (E): H 8.351 8.351 8.892 -0.541 RESID 11 (K): N 120.030 120.030 119.726 0.304 RESID 11 (K): HA 4.056 4.056 4.122 -0.066 RESID 11 (K): CA 59.477 59.477 58.617 0.860 RESID 11 (K): CB 32.032 32.032 32.323 -0.291 RESID 11 (K): H 7.937 7.937 7.444 0.493 RESID 12 (Q): N 114.749 114.749 119.249 -4.500 RESID 12 (Q): HA 4.147 4.147 4.103 0.044 RESID 12 (Q): CA 57.373 57.373 58.927 -1.554 RESID 12 (Q): CB 28.511 28.511 28.679 -0.168 RESID 12 (Q): H 7.562 7.562 8.051 -0.489 RESID 13 (L): N 121.751 121.751 118.556 3.195 RESID 13 (L): HA 3.880 3.880 4.243 -0.363 RESID 13 (L): CA 57.080 57.080 56.307 0.773 RESID 13 (L): CB 42.413 42.413 40.246 2.167 RESID 13 (L): H 8.725 8.725 8.280 0.445 RESID 14 (A): N 116.323 116.323 119.795 -3.472 RESID 14 (A): HA 4.070 4.070 4.299 -0.229 RESID 14 (A): CA 53.706 53.706 54.043 -0.337 RESID 14 (A): CB 18.020 18.020 18.907 -0.887 RESID 14 (A): H 7.574 7.574 7.525 0.049 RESID 15 (T): N 104.034 104.034 110.460 -6.426 RESID 15 (T): HA 4.431 4.431 4.396 0.035 RESID 15 (T): CA 62.381 62.381 61.428 0.952 RESID 15 (T): CB 70.327 70.327 69.670 0.657 RESID 15 (T): H 7.326 7.326 7.377 -0.051 RESID 16 (V): N 112.438 112.438 122.989 -10.551 RESID 16 (V): HA 4.922 4.922 3.886 1.036 RESID 16 (V): CA 59.661 59.661 63.266 -3.604 RESID 16 (V): CB 32.989 32.989 32.966 0.023 RESID 16 (V): H 7.164 7.164 7.288 -0.124 RESID 17 (K): N 120.729 120.729 128.550 -7.821 RESID 17 (K): HA 4.230 4.230 4.361 -0.131 RESID 17 (K): CA 55.486 55.486 58.235 -2.749 RESID 17 (K): CB 32.079 32.079 30.755 1.325 RESID 17 (K): H 8.907 8.907 8.756 0.151 RESID 18 (P): HA 4.130 4.130 4.478 -0.348 RESID 18 (P): CA 65.813 65.813 63.127 2.686 RESID 18 (P): CB 31.864 31.864 31.933 -0.069 RESID 19 (E): N 117.608 117.608 117.721 -0.113 RESID 19 (E): HA 4.011 4.011 4.430 -0.419 RESID 19 (E): CA 61.031 61.031 56.524 4.507 RESID 19 (E): CB 29.117 29.117 29.093 0.024 RESID 19 (E): H 9.714 9.714 8.714 1.000 RESID 20 (L): N 117.938 117.938 118.724 -0.786 RESID 20 (L): HA 4.258 4.258 3.975 0.283 RESID 20 (L): CA 56.261 56.261 58.041 -1.780 RESID 20 (L): CB 41.894 41.894 40.753 1.141 RESID 20 (L): H 7.188 7.188 7.904 -0.716 RESID 21 (Q): N 118.367 118.367 117.911 0.456 RESID 21 (Q): HA 3.831 3.831 3.975 -0.144 RESID 21 (Q): CA 60.100 60.100 58.502 1.598 RESID 21 (Q): CB 27.745 27.745 27.770 -0.025 RESID 21 (Q): H 7.805 7.805 8.484 -0.679 RESID 22 (K): N 116.715 116.715 120.553 -3.838 RESID 22 (K): HA 3.962 3.962 3.987 -0.025 RESID 22 (K): CA 59.816 59.816 59.556 0.260 RESID 22 (K): CB 32.520 32.520 31.982 0.538 RESID 22 (K): H 8.143 8.143 8.140 0.003 RESID 23 (V): N 118.397 118.397 119.276 -0.879 RESID 23 (V): HA 3.591 3.591 3.555 0.036 RESID 23 (V): CA 66.313 66.313 66.047 0.266 RESID 23 (V): CB 31.529 31.529 30.867 0.662 RESID 23 (V): H 7.715 7.715 7.494 0.221 RESID 24 (A): N 121.929 121.929 121.996 -0.067 RESID 24 (A): HA 4.024 4.024 3.329 0.695 RESID 24 (A): CA 55.444 55.444 55.196 0.248 RESID 24 (A): CB 18.086 18.086 18.318 -0.232 RESID 24 (A): H 8.307 8.307 7.380 0.927 RESID 25 (R): N 114.491 114.491 119.254 -4.763 RESID 25 (R): HA 4.114 4.114 4.231 -0.117 RESID 25 (R): CA 60.717 60.717 59.943 0.774 RESID 25 (R): CB 29.257 29.257 30.396 -1.139 RESID 25 (R): H 8.224 8.224 8.464 -0.240 RESID 26 (R): N 119.944 119.944 119.027 0.917 RESID 26 (R): HA 4.223 4.223 3.998 0.225 RESID 26 (R): CA 57.097 57.097 59.145 -2.048 RESID 26 (R): CB 28.888 28.888 30.168 -1.280 RESID 26 (R): H 7.703 7.703 8.071 -0.368 RESID 27 (A): N 122.041 122.041 122.839 -0.798 RESID 27 (A): HA 3.611 3.611 3.891 -0.280 RESID 27 (A): CA 55.249 55.249 54.976 0.273 RESID 27 (A): CB 15.829 15.829 17.666 -1.837 RESID 27 (A): H 8.754 8.754 8.241 0.513 RESID 28 (L): N 117.421 117.421 118.303 -0.882 RESID 28 (L): HA 4.053 4.053 4.247 -0.194 RESID 28 (L): CA 57.757 57.757 58.296 -0.539 RESID 28 (L): CB 40.351 40.351 42.107 -1.756 RESID 28 (L): H 7.657 7.657 8.025 -0.368 RESID 29 (E): N 114.911 114.911 117.581 -2.670 RESID 29 (E): HA 4.023 4.023 4.145 -0.122 RESID 29 (E): CA 58.489 58.489 58.028 0.461 RESID 29 (E): CB 29.540 29.540 30.156 -0.616 RESID 29 (E): H 7.039 7.039 7.582 -0.543 RESID 30 (L): N 117.166 117.166 119.038 -1.872 RESID 30 (L): HA 4.281 4.281 4.019 0.262 RESID 30 (L): CA 55.266 55.266 56.697 -1.431 RESID 30 (L): CB 44.403 44.403 42.371 2.031 RESID 30 (L): H 7.353 7.353 8.108 -0.755 RESID 31 (S): N 116.260 116.260 114.542 1.718 RESID 31 (S): HA 4.557 4.557 4.227 0.330 RESID 31 (S): CA 55.723 55.723 57.278 -1.555 RESID 31 (S): CB 65.560 65.560 64.215 1.345 RESID 31 (S): H 7.742 7.742 7.866 -0.124 RESID 32 (P): HA 4.609 4.609 4.251 0.358 RESID 32 (P): CA 63.483 63.483 64.138 -0.655 RESID 32 (P): CB 31.236 31.236 31.623 -0.387 RESID 33 (Y): N 114.714 114.714 119.116 -4.402 RESID 33 (Y): HA 4.710 4.710 4.651 0.059 RESID 33 (Y): CA 56.742 56.742 55.763 0.979 RESID 33 (Y): CB 41.506 41.506 38.639 2.866 RESID 33 (Y): H 7.727 7.727 7.086 0.641 RESID 34 (D): N 125.197 125.197 120.438 4.759 RESID 34 (D): HA 3.524 3.524 4.605 -1.081 RESID 34 (D): CA 52.353 52.353 56.224 -3.871 RESID 34 (D): CB 37.720 37.720 41.898 -4.178 RESID 34 (D): H 8.630 8.630 8.850 -0.220 RESID 35 (F): N 115.803 115.803 113.623 2.180 RESID 35 (F): HA 5.131 5.131 5.443 -0.312 RESID 35 (F): CA 55.839 55.839 56.836 -0.997 RESID 35 (F): CB 40.751 40.751 42.977 -2.226 RESID 35 (F): H 7.250 7.250 8.127 -0.877 RESID 36 (T): N 113.338 113.338 116.449 -3.111 RESID 36 (T): HA 4.769 4.769 4.508 0.261 RESID 36 (T): CA 58.833 58.833 59.297 -0.464 RESID 36 (T): CB 71.387 71.387 70.258 1.129 RESID 36 (T): H 9.026 9.026 8.898 0.128 RESID 37 (I): N 124.219 124.219 127.673 -3.454 RESID 37 (I): HA 4.676 4.676 4.366 0.310 RESID 37 (I): CA 58.395 58.395 61.455 -3.060 RESID 37 (I): CB 34.649 34.649 38.334 -3.686 RESID 37 (I): H 8.476 8.476 8.983 -0.507 RESID 38 (V): N 124.271 124.271 127.679 -3.408 RESID 38 (V): HA 3.981 3.981 4.193 -0.212 RESID 38 (V): CA 63.144 63.144 64.054 -0.910 RESID 38 (V): CB 32.658 32.658 33.035 -0.376 RESID 38 (V): H 8.640 8.640 8.912 -0.272 RESID 39 (Q): N 115.210 115.210 116.533 -1.323 RESID 39 (Q): HA 4.378 4.378 4.592 -0.214 RESID 39 (Q): CA 56.197 56.197 55.501 0.696 RESID 39 (Q): CB 33.463 33.463 32.239 1.224 RESID 39 (Q): H 7.305 7.305 7.738 -0.433 RESID 40 (G): N 116.022 116.022 111.446 4.576 RESID 40 (G): CA 45.347 45.347 45.605 -0.258 RESID 40 (G): H 8.851 8.851 9.313 -0.462 RESID 41 (I): N 132.358 132.358 120.775 11.583 RESID 41 (I): HA 4.715 4.715 4.606 0.109 RESID 41 (I): CA 61.575 61.575 58.934 2.641 RESID 41 (I): CB 38.774 38.774 41.462 -2.688 RESID 41 (I): H 8.776 8.776 8.675 0.101 RESID 42 (R): N 123.358 123.358 128.030 -4.672 RESID 42 (R): HA 4.725 4.725 4.544 0.181 RESID 42 (R): CA 54.576 54.576 55.794 -1.218 RESID 42 (R): CB 33.425 33.425 31.292 2.133 RESID 42 (R): H 7.154 7.154 8.573 -1.419 RESID 43 (T): N 115.494 115.494 117.441 -1.947 RESID 43 (T): HA 4.539 4.539 4.323 0.216 RESID 43 (T): CA 61.022 61.022 61.039 -0.018 RESID 43 (T): CB 70.577 70.577 69.561 1.016 RESID 43 (T): H 8.519 8.519 8.445 0.074 RESID 44 (V): N 121.526 121.526 115.494 6.032 RESID 44 (V): HA 3.956 3.956 4.131 -0.175 RESID 44 (V): CA 63.977 63.977 63.892 0.085 RESID 44 (V): CB 32.313 32.313 31.078 1.234 RESID 44 (V): H 8.516 8.516 8.212 0.304 RESID 45 (A): N 125.457 125.457 121.511 3.946 RESID 45 (A): HA 4.260 4.260 4.430 -0.170 RESID 45 (A): CA 53.278 53.278 53.115 0.163 RESID 45 (A): CB 18.641 18.641 19.582 -0.941 RESID 45 (A): H 8.311 8.311 7.921 0.390 RESID 46 (Q): N 118.271 118.271 119.788 -1.517 RESID 46 (Q): HA 4.232 4.232 4.111 0.121 RESID 46 (Q): CA 56.717 56.717 58.505 -1.788 RESID 46 (Q): CB 28.901 28.901 28.460 0.441 RESID 46 (Q): H 8.109 8.109 8.379 -0.270 RESID 47 (S): N 116.127 116.127 114.469 1.658 RESID 47 (S): HA 4.361 4.361 4.183 0.178 RESID 47 (S): CA 59.082 59.082 61.368 -2.286 RESID 47 (S): CB 64.009 64.009 62.800 1.209 RESID 47 (S): H 8.199 8.199 8.020 0.179 RESID 48 (A): N 124.628 124.628 124.253 0.375 RESID 48 (A): HA 4.253 4.253 4.224 0.029 RESID 48 (A): CA 53.325 53.325 54.291 -0.966 RESID 48 (A): CB 18.552 18.552 18.418 0.134 RESID 48 (A): H 8.315 8.315 8.294 0.021 RESID 49 (Q): N 119.160 119.160 118.036 1.124 RESID 49 (Q): HA 4.232 4.232 4.240 -0.008 RESID 49 (Q): CA 56.850 56.850 56.856 -0.007 RESID 49 (Q): CB 28.992 28.992 28.596 0.396 RESID 49 (Q): H 8.153 8.153 7.872 0.281 RESID 50 (N): N 119.112 119.112 119.904 -0.792 RESID 50 (N): HA 4.660 4.660 4.469 0.191 RESID 50 (N): CA 53.572 53.572 55.990 -2.418 RESID 50 (N): CB 38.376 38.376 38.101 0.275 RESID 50 (N): H 8.205 8.205 8.157 0.048 RESID 51 (I): N 120.639 120.639 115.597 5.042 RESID 51 (I): HA 4.095 4.095 3.958 0.137 RESID 51 (I): CA 61.954 61.954 62.162 -0.208 RESID 51 (I): CB 38.414 38.414 36.066 2.348 RESID 51 (I): H 7.939 7.939 7.172 0.767 RESID 52 (A): N 126.459 126.459 122.526 3.933 RESID 52 (A): HA 4.246 4.246 4.365 -0.119 RESID 52 (A): CA 53.189 53.189 51.646 1.543 RESID 52 (A): CB 18.453 18.453 18.210 0.243 RESID 52 (A): H 8.251 8.251 8.119 0.132 RESID 53 (N): N 116.801 116.801 118.188 -1.387 RESID 53 (N): HA 4.648 4.648 4.717 -0.069 RESID 53 (N): CA 53.425 53.425 52.661 0.764 RESID 53 (N): CB 38.600 38.600 38.309 0.291 RESID 53 (N): H 8.230 8.230 8.094 0.136 RESID 54 (G): N 108.549 108.549 107.098 1.451 RESID 54 (G): CA 45.746 45.746 45.120 0.626 RESID 54 (G): H 8.191 8.191 8.314 -0.123 RESID 55 (T): N 112.528 112.528 113.028 -0.500 RESID 55 (T): HA 4.282 4.282 4.503 -0.221 RESID 55 (T): CA 62.118 62.118 61.095 1.023 RESID 55 (T): CB 69.796 69.796 70.393 -0.597 RESID 55 (T): H 8.003 8.003 7.450 0.553 RESID 56 (S): N 116.986 116.986 121.372 -4.386 RESID 56 (S): HA 4.362 4.362 4.591 -0.229 RESID 56 (S): CA 58.454 58.454 58.522 -0.068 RESID 56 (S): CB 63.762 63.762 63.234 0.527 RESID 56 (S): H 8.043 8.043 8.562 -0.519 RESID 57 (F): N 121.981 121.981 120.733 1.248 RESID 57 (F): HA 4.579 4.579 4.478 0.101 RESID 57 (F): CA 57.929 57.929 60.473 -2.544 RESID 57 (F): CB 39.068 39.068 39.689 -0.621 RESID 57 (F): H 8.120 8.120 7.673 0.447 RESID 58 (L): N 121.621 121.621 120.071 1.550 RESID 58 (L): HA 4.174 4.174 4.453 -0.279 RESID 58 (L): CA 55.350 55.350 54.282 1.068 RESID 58 (L): CB 42.340 42.340 40.725 1.615 RESID 58 (L): H 7.806 7.806 7.910 -0.104 RESID 59 (K): N 120.388 120.388 119.365 1.023 RESID 59 (K): HA 4.230 4.230 4.115 0.115 RESID 59 (K): CA 55.823 55.823 56.654 -0.830 RESID 59 (K): CB 32.616 32.616 32.684 -0.068 RESID 59 (K): H 8.068 8.068 7.608 0.460 RESID 60 (D): N 121.094 121.094 122.200 -1.106 RESID 60 (D): HA 4.828 4.828 4.994 -0.166 RESID 60 (D): CA 53.698 53.698 52.188 1.510 RESID 60 (D): CB 41.652 41.652 40.715 0.938 RESID 60 (D): H 7.959 7.959 8.423 -0.464 RESID 61 (P): HA 4.388 4.388 4.590 -0.202 RESID 61 (P): CA 63.263 63.263 64.179 -0.916 RESID 61 (P): CB 31.697 31.697 32.682 -0.985 RESID 62 (S): N 115.353 115.353 110.701 4.652 RESID 62 (S): HA 4.365 4.365 4.625 -0.260 RESID 62 (S): CA 59.258 59.258 56.110 3.148 RESID 62 (S): CB 63.634 63.634 63.078 0.556 RESID 62 (S): H 8.420 8.420 7.804 0.616 RESID 63 (K): N 122.360 122.360 122.097 0.263 RESID 63 (K): HA 4.266 4.266 4.075 0.191 RESID 63 (K): CA 56.628 56.628 58.005 -1.377 RESID 63 (K): CB 29.327 29.327 32.773 -3.446 RESID 63 (K): H 8.405 8.405 8.196 0.209 RESID 65 (K): N 125.418 125.418 120.506 4.912 RESID 65 (K): HA 4.146 4.146 4.555 -0.409 RESID 65 (K): CA 63.350 63.350 57.002 6.348 RESID 65 (K): CB 31.891 31.891 32.740 -0.849 RESID 65 (K): H 8.369 8.369 9.066 -0.697 RESID 66 (H): N 121.236 121.236 119.258 1.978 RESID 66 (H): HA 4.545 4.545 4.410 0.135 RESID 66 (H): CA 59.256 59.256 58.623 0.633 RESID 66 (H): CB 28.619 28.619 29.547 -0.928 RESID 66 (H): H 8.758 8.758 8.627 0.131 RESID 67 (I): N 120.137 120.137 119.881 0.256 RESID 67 (I): HA 4.372 4.372 3.960 0.412 RESID 67 (I): CA 63.961 63.961 63.772 0.189 RESID 67 (I): CB 37.935 37.935 36.470 1.465 RESID 67 (I): H 7.849 7.849 8.085 -0.236 RESID 68 (T): N 104.067 104.067 112.071 -8.004 RESID 68 (T): HA 4.397 4.397 4.393 0.004 RESID 68 (T): CA 61.343 61.343 62.335 -0.992 RESID 68 (T): CB 68.473 68.473 69.283 -0.810 RESID 68 (T): H 7.168 7.168 7.931 -0.763 RESID 69 (G): N 107.308 107.308 110.616 -3.308 RESID 69 (G): CA 46.665 46.665 46.111 0.554 RESID 69 (G): H 7.169 7.169 7.761 -0.592 RESID 70 (D): N 114.629 114.629 117.359 -2.730 RESID 70 (D): HA 4.734 4.734 4.628 0.106 RESID 70 (D): CA 54.627 54.627 53.366 1.261 RESID 70 (D): CB 44.451 44.451 41.361 3.090 RESID 70 (D): H 7.644 7.644 7.765 -0.121 RESID 71 (A): N 118.917 118.917 119.195 -0.278 RESID 71 (A): HA 5.062 5.062 4.909 0.153 RESID 71 (A): CA 51.498 51.498 51.385 0.113 RESID 71 (A): CB 21.994 21.994 21.825 0.169 RESID 71 (A): H 7.529 7.529 7.228 0.301 RESID 72 (I): N 110.818 110.818 113.321 -2.503 RESID 72 (I): HA 5.249 5.249 4.442 0.807 RESID 72 (I): CA 58.821 58.821 60.379 -1.558 RESID 72 (I): CB 43.709 43.709 42.007 1.702 RESID 72 (I): H 8.449 8.449 8.888 -0.439 RESID 73 (D): N 117.790 117.790 120.979 -3.189 RESID 73 (D): HA 6.094 6.094 5.578 0.516 RESID 73 (D): CA 52.090 52.090 53.043 -0.953 RESID 73 (D): CB 42.655 42.655 45.103 -2.448 RESID 73 (D): H 8.442 8.442 8.884 -0.442 RESID 74 (F): N 122.479 122.479 122.580 -0.101 RESID 74 (F): HA 6.173 6.173 5.560 0.613 RESID 74 (F): CA 54.775 54.775 55.809 -1.034 RESID 74 (F): CB 44.115 44.115 42.706 1.409 RESID 74 (F): H 9.463 9.463 9.142 0.321 RESID 75 (A): N 118.862 118.862 121.326 -2.464 RESID 75 (A): HA 4.453 4.453 4.407 0.046 RESID 75 (A): CA 50.134 50.134 49.094 1.040 RESID 75 (A): CB 21.020 21.020 21.524 -0.504 RESID 75 (A): H 8.575 8.575 9.232 -0.657 RESID 76 (P): HA 4.466 4.466 4.576 -0.110 RESID 76 (P): CA 62.353 62.353 62.620 -0.267 RESID 76 (P): CB 32.135 32.135 30.597 1.538 RESID 77 (Y): N 126.211 126.211 125.969 0.242 RESID 77 (Y): HA 4.835 4.835 4.506 0.329 RESID 77 (Y): CA 56.830 56.830 59.051 -2.221 RESID 77 (Y): CB 40.384 40.384 40.484 -0.100 RESID 77 (Y): H 8.357 8.357 8.354 0.003 RESID 78 (I): N 124.613 124.613 124.106 0.507 RESID 78 (I): HA 4.210 4.210 4.277 -0.067 RESID 78 (I): CA 59.941 59.941 60.570 -0.629 RESID 78 (I): CB 40.652 40.652 41.942 -1.290 RESID 78 (I): H 8.334 8.334 8.888 -0.554 RESID 79 (N): N 126.361 126.361 125.078 1.283 RESID 79 (N): HA 4.339 4.339 4.482 -0.143 RESID 79 (N): CA 53.937 53.937 53.688 0.249 RESID 79 (N): CB 36.887 36.887 38.141 -1.254 RESID 79 (N): H 9.444 9.444 9.104 0.340 RESID 80 (G): N 102.068 102.068 101.733 0.335 RESID 80 (G): CA 45.663 45.663 45.430 0.233 RESID 80 (G): H 8.240 8.240 8.551 -0.311 RESID 81 (K): N 117.260 117.260 118.448 -1.188 RESID 81 (K): HA 4.534 4.534 4.269 0.265 RESID 81 (K): CA 54.226 54.226 53.700 0.526 RESID 81 (K): CB 35.655 35.655 36.193 -0.538 RESID 81 (K): H 7.046 7.046 7.465 -0.419 RESID 82 (I): N 122.347 122.347 120.550 1.797 RESID 82 (I): HA 4.091 4.091 3.262 0.829 RESID 82 (I): CA 62.621 62.621 62.179 0.442 RESID 82 (I): CB 37.833 37.833 37.855 -0.022 RESID 82 (I): H 8.418 8.418 8.148 0.270 RESID 83 (D): N 128.498 128.498 126.421 2.077 RESID 83 (D): HA 4.808 4.808 4.625 0.183 RESID 83 (D): CA 51.619 51.619 52.892 -1.273 RESID 83 (D): CB 41.079 41.079 40.591 0.488 RESID 83 (D): H 8.028 8.028 8.077 -0.049 RESID 84 (W): N 121.807 121.807 124.407 -2.600 RESID 84 (W): HA 4.574 4.574 4.705 -0.131 RESID 84 (W): CA 58.456 58.456 57.912 0.544 RESID 84 (W): CB 30.177 30.177 31.152 -0.975 RESID 84 (W): H 8.081 8.081 8.209 -0.128 RESID 85 (N): N 113.227 113.227 118.380 -5.153 RESID 85 (N): HA 4.975 4.975 4.752 0.224 RESID 85 (N): CA 53.430 53.430 53.734 -0.304 RESID 85 (N): CB 40.162 40.162 39.420 0.742 RESID 85 (N): H 8.386 8.386 8.087 0.299 RESID 86 (D): N 118.821 118.821 122.790 -3.969 RESID 86 (D): HA 4.813 4.813 4.790 0.023 RESID 86 (D): CA 52.255 52.255 53.483 -1.228 RESID 86 (D): CB 37.613 37.613 39.942 -2.329 RESID 86 (D): H 7.405 7.405 8.053 -0.648 RESID 87 (L): N 127.177 127.177 121.746 5.431 RESID 87 (L): HA 4.055 4.055 4.379 -0.324 RESID 87 (L): CA 58.321 58.321 57.543 0.778 RESID 87 (L): CB 40.887 40.887 42.004 -1.117 RESID 87 (L): H 8.274 8.274 7.579 0.695 RESID 88 (E): N 114.132 114.132 120.463 -6.331 RESID 88 (E): HA 3.938 3.938 4.007 -0.069 RESID 88 (E): CA 59.437 59.437 59.637 -0.200 RESID 88 (E): CB 27.987 27.987 28.817 -0.830 RESID 88 (E): H 8.257 8.257 8.493 -0.236 RESID 89 (A): N 122.075 122.075 120.486 1.589 RESID 89 (A): HA 3.799 3.799 4.408 -0.609 RESID 89 (A): CA 54.703 54.703 54.452 0.251 RESID 89 (A): CB 17.635 17.635 17.961 -0.326 RESID 89 (A): H 7.418 7.418 7.965 -0.547 RESID 90 (F): N 116.551 116.551 120.704 -4.153 RESID 90 (F): HA 4.025 4.025 4.241 -0.216 RESID 90 (F): CA 64.150 64.150 61.216 2.934 RESID 90 (F): CB 38.965 38.965 38.712 0.253 RESID 90 (F): H 7.777 7.777 7.386 0.391 RESID 91 (W): N 119.390 119.390 120.944 -1.554 RESID 91 (W): HA 4.578 4.578 4.199 0.379 RESID 91 (W): CA 59.217 59.217 61.533 -2.316 RESID 91 (W): CB 29.802 29.802 29.154 0.648 RESID 91 (W): H 7.821 7.821 8.164 -0.343 RESID 92 (A): N 121.275 121.275 121.378 -0.103 RESID 92 (A): HA 4.124 4.124 3.894 0.230 RESID 92 (A): CA 55.229 55.229 54.934 0.295 RESID 92 (A): CB 18.870 18.870 18.134 0.736 RESID 92 (A): H 8.242 8.242 7.537 0.705 RESID 93 (V): N 120.454 120.454 117.912 2.542 RESID 93 (V): HA 3.600 3.600 3.797 -0.197 RESID 93 (V): CA 66.424 66.424 64.362 2.062 RESID 93 (V): CB 30.676 30.676 31.788 -1.113 RESID 93 (V): H 8.259 8.259 7.830 0.429 RESID 94 (K): N 122.098 122.098 120.624 1.474 RESID 94 (K): HA 3.690 3.690 3.926 -0.236 RESID 94 (K): CA 60.959 60.959 59.319 1.640 RESID 94 (K): CB 31.484 31.484 31.789 -0.305 RESID 94 (K): H 8.382 8.382 8.473 -0.091 RESID 95 (K): N 118.030 118.030 118.768 -0.738 RESID 95 (K): HA 3.958 3.958 4.184 -0.226 RESID 95 (K): CA 59.212 59.212 59.015 0.197 RESID 95 (K): CB 31.219 31.219 32.139 -0.920 RESID 95 (K): H 7.957 7.957 7.435 0.522 RESID 96 (A): N 124.359 124.359 121.447 2.912 RESID 96 (A): HA 4.229 4.229 4.060 0.169 RESID 96 (A): CA 55.422 55.422 55.033 0.389 RESID 96 (A): CB 17.148 17.148 18.188 -1.040 RESID 96 (A): H 7.668 7.668 7.743 -0.075 RESID 97 (F): N 117.446 117.446 119.138 -1.692 RESID 97 (F): HA 3.883 3.883 4.162 -0.279 RESID 97 (F): CA 63.187 63.187 62.069 1.118 RESID 97 (F): CB 40.401 40.401 39.417 0.984 RESID 97 (F): H 8.369 8.369 7.633 0.736 RESID 98 (E): N 119.148 119.148 117.820 1.328 RESID 98 (E): HA 4.140 4.140 4.030 0.110 RESID 98 (E): CA 59.610 59.610 58.726 0.884 RESID 98 (E): CB 29.444 29.444 29.159 0.285 RESID 98 (E): H 8.821 8.821 7.996 0.825 RESID 99 (Q): N 120.727 120.727 118.307 2.420 RESID 99 (Q): HA 4.061 4.061 4.190 -0.129 RESID 99 (Q): CA 59.130 59.130 57.991 1.139 RESID 99 (Q): CB 27.524 27.524 28.859 -1.335 RESID 99 (Q): H 8.436 8.436 8.061 0.375 RESID 100 (A): N 122.603 122.603 122.668 -0.065 RESID 100 (A): HA 3.886 3.886 4.043 -0.157 RESID 100 (A): CA 55.399 55.399 54.840 0.559 RESID 100 (A): CB 19.472 19.472 18.226 1.246 RESID 100 (A): H 8.433 8.433 8.474 -0.041 RESID 101 (G): N 104.253 104.253 104.671 -0.418 RESID 101 (G): CA 47.843 47.843 46.334 1.509 RESID 101 (G): H 9.035 9.035 7.911 1.124 RESID 102 (K): N 121.912 121.912 121.589 0.323 RESID 102 (K): HA 4.116 4.116 3.985 0.131 RESID 102 (K): CA 59.314 59.314 59.497 -0.183 RESID 102 (K): CB 32.179 32.179 32.330 -0.151 RESID 102 (K): H 7.928 7.928 7.890 0.038 RESID 103 (E): N 119.382 119.382 118.594 0.788 RESID 103 (E): HA 3.989 3.989 4.138 -0.149 RESID 103 (E): CA 59.093 59.093 58.210 0.883 RESID 103 (E): CB 30.127 30.127 29.391 0.736 RESID 103 (E): H 8.406 8.406 7.639 0.767 RESID 104 (L): N 115.551 115.551 118.986 -3.435 RESID 104 (L): HA 4.360 4.360 4.130 0.230 RESID 104 (L): CA 55.185 55.185 55.980 -0.795 RESID 104 (L): CB 43.105 43.105 42.235 0.870 RESID 104 (L): H 7.999 7.999 8.156 -0.157 RESID 105 (G): N 110.561 110.561 105.954 4.607 RESID 105 (G): CA 46.480 46.480 45.765 0.715 RESID 105 (G): H 7.898 7.898 7.617 0.281 RESID 106 (I): N 121.745 121.745 121.732 0.013 RESID 106 (I): HA 4.227 4.227 3.997 0.230 RESID 106 (I): CA 59.717 59.717 61.031 -1.314 RESID 106 (I): CB 41.096 41.096 38.607 2.489 RESID 106 (I): H 8.428 8.428 7.806 0.622 RESID 107 (K): N 127.736 127.736 127.095 0.641 RESID 107 (K): HA 4.275 4.275 4.152 0.123 RESID 107 (K): CA 57.224 57.224 57.395 -0.171 RESID 107 (K): CB 32.752 32.752 32.826 -0.074 RESID 107 (K): H 8.489 8.489 8.623 -0.134 RESID 108 (L): N 122.881 122.881 121.201 1.680 RESID 108 (L): HA 5.235 5.235 4.642 0.593 RESID 108 (L): CA 53.287 53.287 54.693 -1.406 RESID 108 (L): CB 47.016 47.016 44.315 2.701 RESID 108 (L): H 8.049 8.049 8.023 0.026 RESID 109 (R): N 120.726 120.726 122.419 -1.693 RESID 109 (R): HA 4.438 4.438 4.094 0.344 RESID 109 (R): CA 55.193 55.193 54.108 1.085 RESID 109 (R): CB 33.519 33.519 34.835 -1.316 RESID 109 (R): H 8.736 8.736 7.804 0.932 RESID 110 (F): N 121.516 121.516 117.005 4.511 RESID 110 (F): HA 5.303 5.303 5.028 0.275 RESID 110 (F): CA 56.644 56.644 55.408 1.236 RESID 110 (F): CB 40.602 40.602 41.883 -1.281 RESID 110 (F): H 8.707 8.707 8.272 0.435 RESID 111 (G): N 108.992 108.992 109.104 -0.112 RESID 111 (G): CA 45.604 45.604 44.596 1.008 RESID 111 (G): H 7.819 7.819 8.477 -0.658 RESID 112 (A): N 111.448 111.448 122.992 -11.544 RESID 112 (A): HA 3.858 3.858 4.854 -0.996 RESID 112 (A): CA 52.083 52.083 52.111 -0.028 RESID 112 (A): CB 18.655 18.655 20.403 -1.748 RESID 112 (A): H 7.945 7.945 7.551 0.394 RESID 113 (D): N 106.770 106.770 120.515 -13.745 RESID 113 (D): HA 5.157 5.157 4.404 0.753 RESID 113 (D): CA 52.285 52.285 57.518 -5.233 RESID 113 (D): CB 41.465 41.465 40.989 0.476 RESID 113 (D): H 7.000 7.000 8.580 -1.580 RESID 114 (W): N 119.829 119.829 120.593 -0.764 RESID 114 (W): HA 4.184 4.184 4.324 -0.141 RESID 114 (W): CA 61.455 61.455 59.669 1.786 RESID 114 (W): CB 26.427 26.427 29.450 -3.023 RESID 114 (W): H 7.589 7.589 8.185 -0.596 RESID 115 (N): N 117.900 117.900 117.366 0.534 RESID 115 (N): HA 4.548 4.548 4.193 0.355 RESID 115 (N): CA 55.955 55.955 54.982 0.973 RESID 115 (N): CB 36.818 36.818 37.644 -0.826 RESID 115 (N): H 9.503 9.503 7.924 1.579 RESID 116 (A): N 123.758 123.758 123.519 0.239 RESID 116 (A): HA 4.181 4.181 3.896 0.285 RESID 116 (A): CA 53.111 53.111 54.058 -0.947 RESID 116 (A): CB 16.596 16.596 17.905 -1.309 RESID 116 (A): H 8.079 8.079 7.646 0.433 RESID 117 (S): N 116.009 116.009 112.297 3.712 RESID 117 (S): HA 4.417 4.417 4.036 0.381 RESID 117 (S): CA 59.433 59.433 60.162 -0.729 RESID 117 (S): CB 65.026 65.026 63.187 1.839 RESID 117 (S): H 9.460 9.460 7.404 2.056 RESID 118 (G): N 115.031 115.031 108.563 6.468 RESID 118 (G): CA 45.197 45.197 45.255 -0.058 RESID 118 (G): H 10.733 10.733 7.595 3.138 RESID 119 (D): N 116.435 116.435 122.498 -6.063 RESID 119 (D): HA 4.590 4.590 4.794 -0.204 RESID 119 (D): CA 53.181 53.181 53.341 -0.160 RESID 119 (D): CB 43.864 43.864 41.602 2.261 RESID 119 (D): H 7.770 7.770 7.894 -0.124 RESID 120 (Y): N 120.253 120.253 121.992 -1.739 RESID 120 (Y): HA 6.088 6.088 4.515 1.573 RESID 120 (Y): CA 56.003 56.003 58.299 -2.296 RESID 120 (Y): CB 40.371 40.371 37.453 2.918 RESID 120 (Y): H 6.801 6.801 8.891 -2.090 RESID 121 (H): HA 4.537 4.537 4.479 0.058 RESID 121 (H): CA 59.002 59.002 57.698 1.304 RESID 121 (H): CB 27.950 27.950 30.576 -2.626 RESID 122 (D): N 111.622 111.622 119.583 -7.961 RESID 122 (D): HA 4.815 4.815 4.650 0.165 RESID 122 (D): CA 51.612 51.612 55.083 -3.471 RESID 122 (D): CB 36.980 36.980 40.887 -3.907 RESID 122 (D): H 8.154 8.154 8.570 -0.416 RESID 124 (I): N 119.763 119.763 117.504 2.259 RESID 124 (I): HA 3.843 3.843 3.793 0.050 RESID 124 (I): CA 64.714 64.714 62.843 1.871 RESID 124 (I): CB 36.859 36.859 37.228 -0.369 RESID 124 (I): H 7.639 7.639 8.344 -0.705 RESID 125 (K): N 121.010 121.010 116.988 4.022 RESID 125 (K): HA 4.109 4.109 4.005 0.104 RESID 125 (K): CA 59.241 59.241 57.736 1.506 RESID 125 (K): CB 31.985 31.985 31.654 0.331 RESID 125 (K): H 7.739 7.739 8.210 -0.471 RESID 126 (R): N 115.276 115.276 117.160 -1.884 RESID 126 (R): HA 4.338 4.338 4.086 0.252 RESID 126 (R): CA 57.189 57.189 57.408 -0.219 RESID 126 (R): CB 31.015 31.015 31.258 -0.243 RESID 126 (R): H 7.904 7.904 7.619 0.285 RESID 127 (G): N 107.767 107.767 105.918 1.849 RESID 127 (G): CA 45.822 45.822 44.752 1.070 RESID 127 (G): H 7.912 7.912 7.515 0.397 RESID 128 (T): N 107.570 107.570 114.133 -6.563 RESID 128 (T): HA 4.252 4.252 4.479 -0.227 RESID 128 (T): CA 60.620 60.620 61.191 -0.571 RESID 128 (T): CB 69.224 69.224 70.139 -0.915 RESID 128 (T): H 8.121 8.121 7.795 0.326 RESID 129 (Y): N 123.143 123.143 125.596 -2.453 RESID 129 (Y): HA 4.173 4.173 4.703 -0.530 RESID 129 (Y): CA 61.448 61.448 57.524 3.924 RESID 129 (Y): CB 38.796 38.796 38.885 -0.089 RESID 129 (Y): H 7.209 7.209 8.797 -1.588 RESID 130 (D): N 117.930 117.930 121.224 -3.294 RESID 130 (D): HA 4.641 4.641 4.411 0.230 RESID 130 (D): CA 53.440 53.440 56.690 -3.250 RESID 130 (D): CB 43.221 43.221 40.837 2.384 RESID 130 (D): H 8.216 8.216 7.757 0.459 RESID 132 (G): N 107.481 107.481 110.366 -2.885 RESID 132 (G): CA 44.013 44.013 45.355 -1.342 RESID 132 (G): H 8.304 8.304 7.599 0.705 RESID 133 (H): N 117.609 117.609 122.427 -4.818 RESID 133 (H): HA 5.430 5.430 4.459 0.971 RESID 133 (H): CA 57.155 57.155 56.598 0.557 RESID 133 (H): CB 31.667 31.667 29.544 2.123 RESID 133 (H): H 6.942 6.942 7.257 -0.315 RESID 134 (V): N 133.201 133.201 123.006 10.195 RESID 134 (V): HA 4.254 4.254 5.104 -0.850 RESID 134 (V): CA 61.676 61.676 60.362 1.314 RESID 134 (V): CB 34.775 34.775 33.937 0.838 RESID 134 (V): H 9.127 9.127 8.230 0.897 RESID 135 (E): N 119.904 119.904 124.542 -4.638 RESID 135 (E): HA 5.458 5.458 4.947 0.511 RESID 135 (E): CA 52.126 52.126 53.280 -1.154 RESID 135 (E): CB 34.550 34.550 33.694 0.856 RESID 135 (E): H 8.501 8.501 7.946 0.555 RESID 136 (L): N 119.357 119.357 122.944 -3.587 RESID 136 (L): HA 4.432 4.432 4.511 -0.079 RESID 136 (L): CA 54.772 54.772 54.924 -0.152 RESID 136 (L): CB 42.524 42.524 41.696 0.828 RESID 136 (L): H 8.280 8.280 8.584 -0.304 N HA C CA CB H RESID 4 (K): -2.598 0.428 ----- 0.696 0.191 1.249 RESID 5 (F): 4.563 0.451 ----- 1.494 1.208 0.849 RESID 6 (G): -3.511 ----- ----- -0.655 ----- 0.468 RESID 7 (K): -1.436 -0.145 ----- 0.150 0.029 0.069 RESID 8 (N): 2.048 -0.085 ----- 0.868 -1.014 0.534 RESID 9 (S): 0.949 0.092 ----- 0.661 -0.106 -0.119 RESID 10 (E): 0.938 -0.001 ----- 0.012 -0.316 -0.541 RESID 11 (K): 0.304 -0.066 ----- 0.860 -0.291 0.493 RESID 12 (Q): -4.500 0.044 ----- -1.554 -0.168 -0.489 RESID 13 (L): 3.195 -0.363 ----- 0.773 2.167 0.445 RESID 14 (A): -3.472 -0.229 ----- -0.337 -0.887 0.049 RESID 15 (T): -6.426 0.035 ----- 0.952 0.657 -0.051 RESID 16 (V): -10.551 1.036 ----- -3.604 0.023 -0.124 RESID 17 (K): -7.821 -0.131 ----- -2.749 1.325 0.151 RESID 18 (P): ----- -0.348 ----- 2.686 -0.069 ----- RESID 19 (E): -0.113 -0.419 ----- 4.507 0.024 1.000 RESID 20 (L): -0.786 0.283 ----- -1.780 1.141 -0.716 RESID 21 (Q): 0.456 -0.144 ----- 1.598 -0.025 -0.679 RESID 22 (K): -3.838 -0.025 ----- 0.260 0.538 0.003 RESID 23 (V): -0.879 0.036 ----- 0.266 0.662 0.221 RESID 24 (A): -0.067 0.695 ----- 0.248 -0.232 0.927 RESID 25 (R): -4.763 -0.117 ----- 0.774 -1.139 -0.240 RESID 26 (R): 0.917 0.225 ----- -2.048 -1.280 -0.368 RESID 27 (A): -0.798 -0.280 ----- 0.273 -1.837 0.513 RESID 28 (L): -0.882 -0.194 ----- -0.539 -1.756 -0.368 RESID 29 (E): -2.670 -0.122 ----- 0.461 -0.616 -0.543 RESID 30 (L): -1.872 0.262 ----- -1.431 2.031 -0.755 RESID 31 (S): 1.718 0.330 ----- -1.555 1.345 -0.124 RESID 32 (P): ----- 0.358 ----- -0.655 -0.387 ----- RESID 33 (Y): -4.402 0.059 ----- 0.979 2.866 0.641 RESID 34 (D): 4.759 -1.081 ----- -3.871 -4.178 -0.220 RESID 35 (F): 2.180 -0.312 ----- -0.997 -2.226 -0.877 RESID 36 (T): -3.111 0.261 ----- -0.464 1.129 0.128 RESID 37 (I): -3.454 0.310 ----- -3.060 -3.686 -0.507 RESID 38 (V): -3.408 -0.212 ----- -0.910 -0.376 -0.272 RESID 39 (Q): -1.323 -0.214 ----- 0.696 1.224 -0.433 RESID 40 (G): 4.576 ----- ----- -0.258 ----- -0.462 RESID 41 (I): 11.583 0.109 ----- 2.641 -2.688 0.101 RESID 42 (R): -4.672 0.181 ----- -1.218 2.133 -1.419 RESID 43 (T): -1.947 0.216 ----- -0.018 1.016 0.074 RESID 44 (V): 6.032 -0.175 ----- 0.085 1.234 0.304 RESID 45 (A): 3.946 -0.170 ----- 0.163 -0.941 0.390 RESID 46 (Q): -1.517 0.121 ----- -1.788 0.441 -0.270 RESID 47 (S): 1.658 0.178 ----- -2.286 1.209 0.179 RESID 48 (A): 0.375 0.029 ----- -0.966 0.134 0.021 RESID 49 (Q): 1.124 -0.008 ----- -0.007 0.396 0.281 RESID 50 (N): -0.792 0.191 ----- -2.418 0.275 0.048 RESID 51 (I): 5.042 0.137 ----- -0.208 2.348 0.767 RESID 52 (A): 3.933 -0.119 ----- 1.543 0.243 0.132 RESID 53 (N): -1.387 -0.069 ----- 0.764 0.291 0.136 RESID 54 (G): 1.451 ----- ----- 0.626 ----- -0.123 RESID 55 (T): -0.500 -0.221 ----- 1.023 -0.597 0.553 RESID 56 (S): -4.386 -0.229 ----- -0.068 0.527 -0.519 RESID 57 (F): 1.248 0.101 ----- -2.544 -0.621 0.447 RESID 58 (L): 1.550 -0.279 ----- 1.068 1.615 -0.104 RESID 59 (K): 1.023 0.115 ----- -0.830 -0.068 0.460 RESID 60 (D): -1.106 -0.166 ----- 1.510 0.938 -0.464 RESID 61 (P): ----- -0.202 ----- -0.916 -0.985 ----- RESID 62 (S): 4.652 -0.260 ----- 3.148 0.556 0.616 RESID 63 (K): 0.263 0.191 ----- -1.377 -3.446 0.209 RESID 65 (K): 4.912 -0.409 ----- 6.348 -0.849 -0.697 RESID 66 (H): 1.978 0.135 ----- 0.633 -0.928 0.131 RESID 67 (I): 0.256 0.412 ----- 0.189 1.465 -0.236 RESID 68 (T): -8.004 0.004 ----- -0.992 -0.810 -0.763 RESID 69 (G): -3.308 ----- ----- 0.554 ----- -0.592 RESID 70 (D): -2.730 0.106 ----- 1.261 3.090 -0.121 RESID 71 (A): -0.278 0.153 ----- 0.113 0.169 0.301 RESID 72 (I): -2.503 0.807 ----- -1.558 1.702 -0.439 RESID 73 (D): -3.189 0.516 ----- -0.953 -2.448 -0.442 RESID 74 (F): -0.101 0.613 ----- -1.034 1.409 0.321 RESID 75 (A): -2.464 0.046 ----- 1.040 -0.504 -0.657 RESID 76 (P): ----- -0.110 ----- -0.267 1.538 ----- RESID 77 (Y): 0.242 0.329 ----- -2.221 -0.100 0.003 RESID 78 (I): 0.507 -0.067 ----- -0.629 -1.290 -0.554 RESID 79 (N): 1.283 -0.143 ----- 0.249 -1.254 0.340 RESID 80 (G): 0.335 ----- ----- 0.233 ----- -0.311 RESID 81 (K): -1.188 0.265 ----- 0.526 -0.538 -0.419 RESID 82 (I): 1.797 0.829 ----- 0.442 -0.022 0.270 RESID 83 (D): 2.077 0.183 ----- -1.273 0.488 -0.049 RESID 84 (W): -2.600 -0.131 ----- 0.544 -0.975 -0.128 RESID 85 (N): -5.153 0.224 ----- -0.304 0.742 0.299 RESID 86 (D): -3.969 0.023 ----- -1.228 -2.329 -0.648 RESID 87 (L): 5.431 -0.324 ----- 0.778 -1.117 0.695 RESID 88 (E): -6.331 -0.069 ----- -0.200 -0.830 -0.236 RESID 89 (A): 1.589 -0.609 ----- 0.251 -0.326 -0.547 RESID 90 (F): -4.153 -0.216 ----- 2.934 0.253 0.391 RESID 91 (W): -1.554 0.379 ----- -2.316 0.648 -0.343 RESID 92 (A): -0.103 0.230 ----- 0.295 0.736 0.705 RESID 93 (V): 2.542 -0.197 ----- 2.062 -1.113 0.429 RESID 94 (K): 1.474 -0.236 ----- 1.640 -0.305 -0.091 RESID 95 (K): -0.738 -0.226 ----- 0.197 -0.920 0.522 RESID 96 (A): 2.912 0.169 ----- 0.389 -1.040 -0.075 RESID 97 (F): -1.692 -0.279 ----- 1.118 0.984 0.736 RESID 98 (E): 1.328 0.110 ----- 0.884 0.285 0.825 RESID 99 (Q): 2.420 -0.129 ----- 1.139 -1.335 0.375 RESID 100 (A): -0.065 -0.157 ----- 0.559 1.246 -0.041 RESID 101 (G): -0.418 ----- ----- 1.509 ----- 1.124 RESID 102 (K): 0.323 0.131 ----- -0.183 -0.151 0.038 RESID 103 (E): 0.788 -0.149 ----- 0.883 0.736 0.767 RESID 104 (L): -3.435 0.230 ----- -0.795 0.870 -0.157 RESID 105 (G): 4.607 ----- ----- 0.715 ----- 0.281 RESID 106 (I): 0.013 0.230 ----- -1.314 2.489 0.622 RESID 107 (K): 0.641 0.123 ----- -0.171 -0.074 -0.134 RESID 108 (L): 1.680 0.593 ----- -1.406 2.701 0.026 RESID 109 (R): -1.693 0.344 ----- 1.085 -1.316 0.932 RESID 110 (F): 4.511 0.275 ----- 1.236 -1.281 0.435 RESID 111 (G): -0.112 ----- ----- 1.008 ----- -0.658 RESID 112 (A): -11.544 -0.996 ----- -0.028 -1.748 0.394 RESID 113 (D): -13.745 0.753 ----- -5.233 0.476 -1.580 RESID 114 (W): -0.764 -0.141 ----- 1.786 -3.023 -0.596 RESID 115 (N): 0.534 0.355 ----- 0.973 -0.826 1.579 RESID 116 (A): 0.239 0.285 ----- -0.947 -1.309 0.433 RESID 117 (S): 3.712 0.381 ----- -0.729 1.839 2.056 RESID 118 (G): 6.468 ----- ----- -0.058 ----- 3.138 RESID 119 (D): -6.063 -0.204 ----- -0.160 2.261 -0.124 RESID 120 (Y): -1.739 1.573 ----- -2.296 2.918 -2.090 RESID 121 (H): ----- 0.058 ----- 1.304 -2.626 ----- RESID 122 (D): -7.961 0.165 ----- -3.471 -3.907 -0.416 RESID 124 (I): 2.259 0.050 ----- 1.871 -0.369 -0.705 RESID 125 (K): 4.022 0.104 ----- 1.506 0.331 -0.471 RESID 126 (R): -1.884 0.252 ----- -0.219 -0.243 0.285 RESID 127 (G): 1.849 ----- ----- 1.070 ----- 0.397 RESID 128 (T): -6.563 -0.227 ----- -0.571 -0.915 0.326 RESID 129 (Y): -2.453 -0.530 ----- 3.924 -0.089 -1.588 RESID 130 (D): -3.294 0.230 ----- -3.250 2.384 0.459 RESID 132 (G): -2.885 ----- ----- -1.342 ----- 0.705 RESID 133 (H): -4.818 0.971 ----- 0.557 2.123 -0.315 RESID 134 (V): 10.195 -0.850 ----- 1.314 0.838 0.897 RESID 135 (E): -4.638 0.511 ----- -1.154 0.856 0.555 RESID 136 (L): -3.587 -0.079 ----- -0.152 0.828 -0.304 DATA CS_STAT_INFO N RMS: 3.872 ppm Count: 126 Average Difference: 0.569 +/- 3.846 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 140 Average Difference: -0.072 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.618 ppm Count: 131 Average Difference: 0.020 +/- 1.624 ppm DATA CS_STAT_INFO CB RMS: 1.445 ppm Count: 120 Average Difference: 0.004 +/- 1.451 ppm DATA CS_STAT_INFO HN RMS: 0.668 ppm Count: 126 Average Difference: -0.059 +/- 0.668 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (F): N 121.785 121.785 126.662 -4.877 RESID 3 (F): HA 4.792 4.792 4.064 0.728 RESID 3 (F): CA 56.407 56.407 58.884 -2.477 RESID 3 (F): CB 40.111 40.111 39.417 0.694 RESID 3 (F): H 8.534 8.534 8.790 -0.256 RESID 4 (K): N 119.409 119.409 124.027 -4.618 RESID 4 (K): HA 4.452 4.452 4.049 0.403 RESID 4 (K): CA 54.774 54.774 53.806 0.967 RESID 4 (K): CB 35.710 35.710 35.008 0.702 RESID 4 (K): H 8.367 8.367 7.208 1.159 RESID 5 (F): N 124.495 124.495 120.861 3.634 RESID 5 (F): HA 4.873 4.873 4.443 0.430 RESID 5 (F): CA 58.636 58.636 57.212 1.424 RESID 5 (F): CB 39.217 39.217 38.234 0.983 RESID 5 (F): H 8.603 8.603 7.801 0.802 RESID 6 (G): N 108.622 108.622 112.027 -3.405 RESID 6 (G): CA 43.819 43.819 44.477 -0.658 RESID 6 (G): H 8.559 8.559 8.350 0.209 RESID 7 (K): N 119.341 119.341 121.222 -1.881 RESID 7 (K): HA 3.958 3.958 4.042 -0.084 RESID 7 (K): CA 60.087 60.087 59.414 0.673 RESID 7 (K): CB 32.399 32.399 32.480 -0.081 RESID 7 (K): H 8.692 8.692 8.658 0.034 RESID 8 (N): N 118.555 118.555 115.841 2.714 RESID 8 (N): HA 4.551 4.551 4.612 -0.061 RESID 8 (N): CA 56.776 56.776 55.827 0.949 RESID 8 (N): CB 36.961 36.961 37.788 -0.827 RESID 8 (N): H 9.185 9.185 8.549 0.636 RESID 9 (S): N 118.632 118.632 117.599 1.033 RESID 9 (S): HA 4.283 4.283 4.141 0.142 RESID 9 (S): CA 62.790 62.790 61.916 0.874 RESID 9 (S): CB 62.790 62.790 62.628 0.162 RESID 9 (S): H 8.076 8.076 7.901 0.175 RESID 10 (E): N 120.882 120.882 121.086 -0.204 RESID 10 (E): HA 3.977 3.977 4.091 -0.114 RESID 10 (E): CA 59.409 59.409 59.711 -0.302 RESID 10 (E): CB 28.556 28.556 29.645 -1.089 RESID 10 (E): H 8.351 8.351 8.407 -0.056 RESID 11 (K): N 120.030 120.030 118.796 1.234 RESID 11 (K): HA 4.056 4.056 4.107 -0.051 RESID 11 (K): CA 59.477 59.477 58.854 0.623 RESID 11 (K): CB 32.032 32.032 32.260 -0.228 RESID 11 (K): H 7.937 7.937 7.493 0.444 RESID 12 (Q): N 114.749 114.749 119.223 -4.474 RESID 12 (Q): HA 4.147 4.147 4.056 0.091 RESID 12 (Q): CA 57.373 57.373 59.114 -1.741 RESID 12 (Q): CB 28.511 28.511 28.597 -0.086 RESID 12 (Q): H 7.562 7.562 8.093 -0.531 RESID 13 (L): N 121.751 121.751 117.899 3.852 RESID 13 (L): HA 3.880 3.880 4.261 -0.381 RESID 13 (L): CA 57.080 57.080 56.299 0.781 RESID 13 (L): CB 42.413 42.413 40.380 2.034 RESID 13 (L): H 8.725 8.725 8.207 0.518 RESID 14 (A): N 116.323 116.323 120.383 -4.060 RESID 14 (A): HA 4.070 4.070 4.313 -0.243 RESID 14 (A): CA 53.706 53.706 53.886 -0.180 RESID 14 (A): CB 18.020 18.020 19.149 -1.129 RESID 14 (A): H 7.574 7.574 7.526 0.048 RESID 15 (T): N 104.034 104.034 109.399 -5.365 RESID 15 (T): HA 4.431 4.431 4.389 0.042 RESID 15 (T): CA 62.381 62.381 61.614 0.767 RESID 15 (T): CB 70.327 70.327 69.667 0.660 RESID 15 (T): H 7.326 7.326 7.397 -0.071 RESID 16 (V): N 112.438 112.438 121.560 -9.122 RESID 16 (V): HA 4.922 4.922 3.827 1.095 RESID 16 (V): CA 59.661 59.661 63.256 -3.595 RESID 16 (V): CB 32.989 32.989 32.714 0.275 RESID 16 (V): H 7.164 7.164 7.211 -0.047 RESID 17 (K): N 120.729 120.729 128.335 -7.606 RESID 17 (K): HA 4.230 4.230 4.360 -0.130 RESID 17 (K): CA 55.486 55.486 57.989 -2.503 RESID 17 (K): CB 32.079 32.079 31.027 1.052 RESID 17 (K): H 8.907 8.907 8.744 0.163 RESID 18 (P): HA 4.130 4.130 4.441 -0.311 RESID 18 (P): CA 65.813 65.813 62.931 2.882 RESID 18 (P): CB 31.864 31.864 32.152 -0.288 RESID 19 (E): N 117.608 117.608 117.570 0.038 RESID 19 (E): HA 4.011 4.011 4.500 -0.489 RESID 19 (E): CA 61.031 61.031 56.243 4.788 RESID 19 (E): CB 29.117 29.117 28.789 0.328 RESID 19 (E): H 9.714 9.714 8.753 0.961 RESID 20 (L): N 117.938 117.938 118.544 -0.606 RESID 20 (L): HA 4.258 4.258 3.978 0.280 RESID 20 (L): CA 56.261 56.261 58.078 -1.817 RESID 20 (L): CB 41.894 41.894 40.680 1.214 RESID 20 (L): H 7.188 7.188 7.917 -0.729 RESID 21 (Q): N 118.367 118.367 117.994 0.373 RESID 21 (Q): HA 3.831 3.831 4.001 -0.170 RESID 21 (Q): CA 60.100 60.100 58.513 1.587 RESID 21 (Q): CB 27.745 27.745 27.796 -0.050 RESID 21 (Q): H 7.805 7.805 8.437 -0.632 RESID 22 (K): N 116.715 116.715 120.217 -3.502 RESID 22 (K): HA 3.962 3.962 3.971 -0.009 RESID 22 (K): CA 59.816 59.816 59.573 0.243 RESID 22 (K): CB 32.520 32.520 32.042 0.478 RESID 22 (K): H 8.143 8.143 8.191 -0.048 RESID 23 (V): N 118.397 118.397 119.086 -0.689 RESID 23 (V): HA 3.591 3.591 3.542 0.049 RESID 23 (V): CA 66.313 66.313 66.265 0.048 RESID 23 (V): CB 31.529 31.529 31.292 0.237 RESID 23 (V): H 7.715 7.715 7.517 0.198 RESID 24 (A): N 121.929 121.929 121.897 0.032 RESID 24 (A): HA 4.024 4.024 3.433 0.591 RESID 24 (A): CA 55.444 55.444 55.285 0.159 RESID 24 (A): CB 18.086 18.086 18.428 -0.342 RESID 24 (A): H 8.307 8.307 7.398 0.909 RESID 25 (R): N 114.491 114.491 117.954 -3.463 RESID 25 (R): HA 4.114 4.114 4.205 -0.091 RESID 25 (R): CA 60.717 60.717 59.716 1.001 RESID 25 (R): CB 29.257 29.257 30.196 -0.939 RESID 25 (R): H 8.224 8.224 8.462 -0.238 RESID 26 (R): N 119.944 119.944 119.427 0.517 RESID 26 (R): HA 4.223 4.223 4.007 0.216 RESID 26 (R): CA 57.097 57.097 59.053 -1.956 RESID 26 (R): CB 28.888 28.888 30.107 -1.219 RESID 26 (R): H 7.703 7.703 8.132 -0.429 RESID 27 (A): N 122.041 122.041 122.402 -0.361 RESID 27 (A): HA 3.611 3.611 3.913 -0.302 RESID 27 (A): CA 55.249 55.249 54.901 0.348 RESID 27 (A): CB 15.829 15.829 17.753 -1.924 RESID 27 (A): H 8.754 8.754 8.270 0.484 RESID 28 (L): N 117.421 117.421 118.859 -1.438 RESID 28 (L): HA 4.053 4.053 4.261 -0.208 RESID 28 (L): CA 57.757 57.757 58.242 -0.485 RESID 28 (L): CB 40.351 40.351 41.622 -1.271 RESID 28 (L): H 7.657 7.657 7.983 -0.326 RESID 29 (E): N 114.911 114.911 117.005 -2.094 RESID 29 (E): HA 4.023 4.023 4.170 -0.147 RESID 29 (E): CA 58.489 58.489 58.119 0.370 RESID 29 (E): CB 29.540 29.540 30.113 -0.573 RESID 29 (E): H 7.039 7.039 7.516 -0.477 RESID 30 (L): N 117.166 117.166 118.983 -1.817 RESID 30 (L): HA 4.281 4.281 4.022 0.259 RESID 30 (L): CA 55.266 55.266 56.694 -1.429 RESID 30 (L): CB 44.403 44.403 42.349 2.054 RESID 30 (L): H 7.353 7.353 8.134 -0.781 RESID 31 (S): N 116.260 116.260 114.695 1.565 RESID 31 (S): HA 4.557 4.557 4.279 0.278 RESID 31 (S): CA 55.723 55.723 57.652 -1.929 RESID 31 (S): CB 65.560 65.560 64.262 1.298 RESID 31 (S): H 7.742 7.742 7.841 -0.099 RESID 32 (P): HA 4.609 4.609 4.266 0.343 RESID 32 (P): CA 63.483 63.483 64.172 -0.689 RESID 32 (P): CB 31.236 31.236 31.632 -0.396 RESID 33 (Y): N 114.714 114.714 118.442 -3.728 RESID 33 (Y): HA 4.710 4.710 4.670 0.040 RESID 33 (Y): CA 56.742 56.742 55.721 1.021 RESID 33 (Y): CB 41.506 41.506 38.964 2.542 RESID 33 (Y): H 7.727 7.727 7.161 0.566 RESID 34 (D): N 125.197 125.197 120.829 4.368 RESID 34 (D): HA 3.524 3.524 4.634 -1.110 RESID 34 (D): CA 52.353 52.353 55.423 -3.070 RESID 34 (D): CB 37.720 37.720 42.005 -4.285 RESID 34 (D): H 8.630 8.630 8.915 -0.285 RESID 35 (F): N 115.803 115.803 112.737 3.066 RESID 35 (F): HA 5.131 5.131 5.490 -0.359 RESID 35 (F): CA 55.839 55.839 56.841 -1.002 RESID 35 (F): CB 40.751 40.751 42.570 -1.819 RESID 35 (F): H 7.250 7.250 8.066 -0.816 RESID 36 (T): N 113.338 113.338 117.542 -4.204 RESID 36 (T): HA 4.769 4.769 4.395 0.374 RESID 36 (T): CA 58.833 58.833 59.209 -0.376 RESID 36 (T): CB 71.387 71.387 69.967 1.420 RESID 36 (T): H 9.026 9.026 8.713 0.313 RESID 37 (I): N 124.219 124.219 127.494 -3.275 RESID 37 (I): HA 4.676 4.676 4.216 0.460 RESID 37 (I): CA 58.395 58.395 62.081 -3.686 RESID 37 (I): CB 34.649 34.649 37.629 -2.980 RESID 37 (I): H 8.476 8.476 9.037 -0.561 RESID 38 (V): N 124.271 124.271 126.458 -2.187 RESID 38 (V): HA 3.981 3.981 4.192 -0.211 RESID 38 (V): CA 63.144 63.144 63.456 -0.312 RESID 38 (V): CB 32.658 32.658 32.943 -0.284 RESID 38 (V): H 8.640 8.640 8.699 -0.059 RESID 39 (Q): N 115.210 115.210 116.430 -1.220 RESID 39 (Q): HA 4.378 4.378 4.671 -0.293 RESID 39 (Q): CA 56.197 56.197 55.503 0.694 RESID 39 (Q): CB 33.463 33.463 32.811 0.652 RESID 39 (Q): H 7.305 7.305 7.846 -0.541 RESID 40 (G): N 116.022 116.022 110.733 5.289 RESID 40 (G): CA 45.347 45.347 45.391 -0.044 RESID 40 (G): H 8.851 8.851 9.441 -0.590 RESID 41 (I): N 132.358 132.358 119.796 12.562 RESID 41 (I): HA 4.715 4.715 4.569 0.146 RESID 41 (I): CA 61.575 61.575 58.751 2.824 RESID 41 (I): CB 38.774 38.774 42.017 -3.243 RESID 41 (I): H 8.776 8.776 8.661 0.115 RESID 42 (R): N 123.358 123.358 126.726 -3.368 RESID 42 (R): HA 4.725 4.725 4.602 0.123 RESID 42 (R): CA 54.576 54.576 55.737 -1.161 RESID 42 (R): CB 33.425 33.425 31.425 2.000 RESID 42 (R): H 7.154 7.154 8.573 -1.419 RESID 43 (T): N 115.494 115.494 115.462 0.032 RESID 43 (T): HA 4.539 4.539 4.653 -0.114 RESID 43 (T): CA 61.022 61.022 60.852 0.170 RESID 43 (T): CB 70.577 70.577 70.481 0.096 RESID 43 (T): H 8.519 8.519 8.242 0.278 RESID 44 (V): N 121.526 121.526 116.033 5.493 RESID 44 (V): HA 3.956 3.956 4.278 -0.322 RESID 44 (V): CA 63.977 63.977 64.203 -0.226 RESID 44 (V): CB 32.313 32.313 31.707 0.605 RESID 44 (V): H 8.516 8.516 8.305 0.211 RESID 45 (A): N 125.457 125.457 121.434 4.023 RESID 45 (A): HA 4.260 4.260 4.385 -0.125 RESID 45 (A): CA 53.278 53.278 53.524 -0.246 RESID 45 (A): CB 18.641 18.641 19.250 -0.609 RESID 45 (A): H 8.311 8.311 7.990 0.321 RESID 46 (Q): N 118.271 118.271 120.813 -2.542 RESID 46 (Q): HA 4.232 4.232 4.086 0.146 RESID 46 (Q): CA 56.717 56.717 58.492 -1.775 RESID 46 (Q): CB 28.901 28.901 28.373 0.528 RESID 46 (Q): H 8.109 8.109 8.424 -0.315 RESID 47 (S): N 116.127 116.127 115.748 0.379 RESID 47 (S): HA 4.361 4.361 4.128 0.233 RESID 47 (S): CA 59.082 59.082 61.099 -2.017 RESID 47 (S): CB 64.009 64.009 62.873 1.136 RESID 47 (S): H 8.199 8.199 7.809 0.390 RESID 48 (A): N 124.628 124.628 125.173 -0.545 RESID 48 (A): HA 4.253 4.253 4.663 -0.410 RESID 48 (A): CA 53.325 53.325 53.807 -0.482 RESID 48 (A): CB 18.552 18.552 18.689 -0.137 RESID 48 (A): H 8.315 8.315 8.325 -0.010 RESID 49 (Q): N 119.160 119.160 118.122 1.038 RESID 49 (Q): HA 4.232 4.232 4.195 0.037 RESID 49 (Q): CA 56.850 56.850 56.740 0.110 RESID 49 (Q): CB 28.992 28.992 28.496 0.496 RESID 49 (Q): H 8.153 8.153 7.929 0.224 RESID 50 (N): N 119.112 119.112 120.089 -0.977 RESID 50 (N): HA 4.660 4.660 4.465 0.195 RESID 50 (N): CA 53.572 53.572 56.513 -2.941 RESID 50 (N): CB 38.376 38.376 38.355 0.021 RESID 50 (N): H 8.205 8.205 8.087 0.118 RESID 51 (I): N 120.639 120.639 117.652 2.987 RESID 51 (I): HA 4.095 4.095 4.167 -0.072 RESID 51 (I): CA 61.954 61.954 62.050 -0.096 RESID 51 (I): CB 38.414 38.414 36.047 2.367 RESID 51 (I): H 7.939 7.939 7.303 0.636 RESID 52 (A): N 126.459 126.459 123.962 2.497 RESID 52 (A): HA 4.246 4.246 3.954 0.292 RESID 52 (A): CA 53.189 53.189 54.772 -1.583 RESID 52 (A): CB 18.453 18.453 18.220 0.233 RESID 52 (A): H 8.251 8.251 8.288 -0.037 RESID 53 (N): N 116.801 116.801 116.528 0.273 RESID 53 (N): HA 4.648 4.648 4.533 0.115 RESID 53 (N): CA 53.425 53.425 54.790 -1.365 RESID 53 (N): CB 38.600 38.600 39.038 -0.438 RESID 53 (N): H 8.230 8.230 7.769 0.461 RESID 54 (G): N 108.549 108.549 107.515 1.034 RESID 54 (G): CA 45.746 45.746 45.258 0.488 RESID 54 (G): H 8.191 8.191 7.849 0.342 RESID 55 (T): N 112.528 112.528 115.669 -3.141 RESID 55 (T): HA 4.282 4.282 4.635 -0.353 RESID 55 (T): CA 62.118 62.118 61.063 1.054 RESID 55 (T): CB 69.796 69.796 69.859 -0.063 RESID 55 (T): H 8.003 8.003 7.669 0.334 RESID 56 (S): N 116.986 116.986 122.903 -5.917 RESID 56 (S): HA 4.362 4.362 4.359 0.003 RESID 56 (S): CA 58.454 58.454 60.164 -1.710 RESID 56 (S): CB 63.762 63.762 63.155 0.607 RESID 56 (S): H 8.043 8.043 8.465 -0.422 RESID 57 (F): N 121.981 121.981 122.731 -0.750 RESID 57 (F): HA 4.579 4.579 4.313 0.266 RESID 57 (F): CA 57.929 57.929 60.709 -2.780 RESID 57 (F): CB 39.068 39.068 38.943 0.125 RESID 57 (F): H 8.120 8.120 7.997 0.123 RESID 58 (L): N 121.621 121.621 119.276 2.345 RESID 58 (L): HA 4.174 4.174 4.551 -0.377 RESID 58 (L): CA 55.350 55.350 54.176 1.174 RESID 58 (L): CB 42.340 42.340 40.103 2.237 RESID 58 (L): H 7.806 7.806 7.626 0.180 RESID 59 (K): N 120.388 120.388 119.780 0.608 RESID 59 (K): HA 4.230 4.230 4.071 0.159 RESID 59 (K): CA 55.823 55.823 56.539 -0.716 RESID 59 (K): CB 32.616 32.616 32.653 -0.037 RESID 59 (K): H 8.068 8.068 7.691 0.377 RESID 60 (D): N 121.094 121.094 117.569 3.525 RESID 60 (D): HA 4.828 4.828 4.596 0.232 RESID 60 (D): CA 53.698 53.698 54.594 -0.896 RESID 60 (D): CB 41.652 41.652 38.928 2.724 RESID 60 (D): H 7.959 7.959 8.710 -0.751 RESID 61 (P): HA 4.388 4.388 4.474 -0.086 RESID 61 (P): CA 63.263 63.263 63.092 0.172 RESID 61 (P): CB 31.697 31.697 32.456 -0.759 RESID 62 (S): N 115.353 115.353 116.482 -1.129 RESID 62 (S): HA 4.365 4.365 4.603 -0.238 RESID 62 (S): CA 59.258 59.258 57.766 1.492 RESID 62 (S): CB 63.634 63.634 63.606 0.028 RESID 62 (S): H 8.420 8.420 8.571 -0.151 RESID 63 (K): N 122.360 122.360 121.874 0.486 RESID 63 (K): HA 4.266 4.266 4.292 -0.026 RESID 63 (K): CA 56.628 56.628 57.440 -0.812 RESID 63 (K): CB 29.327 29.327 32.742 -3.416 RESID 63 (K): H 8.405 8.405 8.299 0.106 RESID 65 (K): N 125.418 125.418 120.424 4.994 RESID 65 (K): HA 4.146 4.146 4.416 -0.270 RESID 65 (K): CA 63.350 63.350 58.909 4.441 RESID 65 (K): CB 31.891 31.891 33.052 -1.161 RESID 65 (K): H 8.369 8.369 8.838 -0.469 RESID 66 (H): N 121.236 121.236 119.019 2.217 RESID 66 (H): HA 4.545 4.545 4.408 0.137 RESID 66 (H): CA 59.256 59.256 59.249 0.007 RESID 66 (H): CB 28.619 28.619 29.263 -0.644 RESID 66 (H): H 8.758 8.758 8.833 -0.075 RESID 67 (I): N 120.137 120.137 118.145 1.992 RESID 67 (I): HA 4.372 4.372 3.966 0.406 RESID 67 (I): CA 63.961 63.961 63.449 0.512 RESID 67 (I): CB 37.935 37.935 36.383 1.552 RESID 67 (I): H 7.849 7.849 8.096 -0.247 RESID 68 (T): N 104.067 104.067 112.098 -8.031 RESID 68 (T): HA 4.397 4.397 4.436 -0.039 RESID 68 (T): CA 61.343 61.343 61.485 -0.142 RESID 68 (T): CB 68.473 68.473 69.877 -1.404 RESID 68 (T): H 7.168 7.168 7.874 -0.706 RESID 69 (G): N 107.308 107.308 110.227 -2.919 RESID 69 (G): CA 46.665 46.665 46.247 0.418 RESID 69 (G): H 7.169 7.169 7.593 -0.424 RESID 70 (D): N 114.629 114.629 119.204 -4.575 RESID 70 (D): HA 4.734 4.734 4.700 0.034 RESID 70 (D): CA 54.627 54.627 54.352 0.274 RESID 70 (D): CB 44.451 44.451 41.306 3.145 RESID 70 (D): H 7.644 7.644 7.674 -0.030 RESID 71 (A): N 118.917 118.917 117.682 1.235 RESID 71 (A): HA 5.062 5.062 4.754 0.308 RESID 71 (A): CA 51.498 51.498 51.089 0.409 RESID 71 (A): CB 21.994 21.994 21.764 0.230 RESID 71 (A): H 7.529 7.529 7.268 0.261 RESID 72 (I): N 110.818 110.818 113.229 -2.411 RESID 72 (I): HA 5.249 5.249 4.411 0.838 RESID 72 (I): CA 58.821 58.821 60.417 -1.596 RESID 72 (I): CB 43.709 43.709 42.017 1.692 RESID 72 (I): H 8.449 8.449 8.843 -0.394 RESID 73 (D): N 117.790 117.790 120.972 -3.182 RESID 73 (D): HA 6.094 6.094 5.436 0.658 RESID 73 (D): CA 52.090 52.090 53.140 -1.050 RESID 73 (D): CB 42.655 42.655 45.237 -2.582 RESID 73 (D): H 8.442 8.442 8.831 -0.389 RESID 74 (F): N 122.479 122.479 120.596 1.883 RESID 74 (F): HA 6.173 6.173 5.470 0.703 RESID 74 (F): CA 54.775 54.775 55.984 -1.209 RESID 74 (F): CB 44.115 44.115 42.661 1.454 RESID 74 (F): H 9.463 9.463 8.539 0.924 RESID 75 (A): N 118.862 118.862 121.131 -2.269 RESID 75 (A): HA 4.453 4.453 4.207 0.246 RESID 75 (A): CA 50.134 50.134 48.972 1.162 RESID 75 (A): CB 21.020 21.020 20.997 0.024 RESID 75 (A): H 8.575 8.575 9.162 -0.587 RESID 76 (P): HA 4.466 4.466 4.765 -0.299 RESID 76 (P): CA 62.353 62.353 62.862 -0.509 RESID 76 (P): CB 32.135 32.135 31.173 0.962 RESID 77 (Y): N 126.211 126.211 126.120 0.091 RESID 77 (Y): HA 4.835 4.835 4.612 0.223 RESID 77 (Y): CA 56.830 56.830 58.989 -2.159 RESID 77 (Y): CB 40.384 40.384 40.423 -0.039 RESID 77 (Y): H 8.357 8.357 8.415 -0.058 RESID 78 (I): N 124.613 124.613 123.509 1.104 RESID 78 (I): HA 4.210 4.210 4.366 -0.156 RESID 78 (I): CA 59.941 59.941 60.367 -0.426 RESID 78 (I): CB 40.652 40.652 42.155 -1.503 RESID 78 (I): H 8.334 8.334 9.004 -0.670 RESID 79 (N): N 126.361 126.361 124.660 1.701 RESID 79 (N): HA 4.339 4.339 4.401 -0.062 RESID 79 (N): CA 53.937 53.937 53.797 0.140 RESID 79 (N): CB 36.887 36.887 37.735 -0.848 RESID 79 (N): H 9.444 9.444 9.239 0.205 RESID 80 (G): N 102.068 102.068 102.849 -0.781 RESID 80 (G): CA 45.663 45.663 45.772 -0.109 RESID 80 (G): H 8.240 8.240 8.843 -0.603 RESID 81 (K): N 117.260 117.260 117.202 0.058 RESID 81 (K): HA 4.534 4.534 4.267 0.267 RESID 81 (K): CA 54.226 54.226 54.441 -0.215 RESID 81 (K): CB 35.655 35.655 36.247 -0.592 RESID 81 (K): H 7.046 7.046 7.450 -0.404 RESID 82 (I): N 122.347 122.347 120.672 1.675 RESID 82 (I): HA 4.091 4.091 3.404 0.687 RESID 82 (I): CA 62.621 62.621 62.145 0.476 RESID 82 (I): CB 37.833 37.833 37.925 -0.092 RESID 82 (I): H 8.418 8.418 8.192 0.226 RESID 83 (D): N 128.498 128.498 127.431 1.067 RESID 83 (D): HA 4.808 4.808 4.717 0.091 RESID 83 (D): CA 51.619 51.619 53.259 -1.640 RESID 83 (D): CB 41.079 41.079 40.187 0.892 RESID 83 (D): H 8.028 8.028 8.122 -0.094 RESID 84 (W): N 121.807 121.807 122.837 -1.030 RESID 84 (W): HA 4.574 4.574 4.465 0.109 RESID 84 (W): CA 58.456 58.456 58.607 -0.151 RESID 84 (W): CB 30.177 30.177 30.625 -0.449 RESID 84 (W): H 8.081 8.081 7.975 0.106 RESID 85 (N): N 113.227 113.227 114.266 -1.039 RESID 85 (N): HA 4.975 4.975 4.817 0.158 RESID 85 (N): CA 53.430 53.430 53.560 -0.130 RESID 85 (N): CB 40.162 40.162 39.478 0.684 RESID 85 (N): H 8.386 8.386 8.298 0.088 RESID 86 (D): N 118.821 118.821 120.030 -1.209 RESID 86 (D): HA 4.813 4.813 4.880 -0.067 RESID 86 (D): CA 52.255 52.255 53.066 -0.811 RESID 86 (D): CB 37.613 37.613 40.533 -2.920 RESID 86 (D): H 7.405 7.405 7.884 -0.479 RESID 87 (L): N 127.177 127.177 120.512 6.665 RESID 87 (L): HA 4.055 4.055 4.401 -0.346 RESID 87 (L): CA 58.321 58.321 57.303 1.018 RESID 87 (L): CB 40.887 40.887 42.207 -1.320 RESID 87 (L): H 8.274 8.274 7.967 0.307 RESID 88 (E): N 114.132 114.132 121.293 -7.161 RESID 88 (E): HA 3.938 3.938 3.804 0.134 RESID 88 (E): CA 59.437 59.437 59.287 0.150 RESID 88 (E): CB 27.987 27.987 28.753 -0.766 RESID 88 (E): H 8.257 8.257 8.280 -0.023 RESID 89 (A): N 122.075 122.075 119.781 2.294 RESID 89 (A): HA 3.799 3.799 4.291 -0.492 RESID 89 (A): CA 54.703 54.703 54.349 0.354 RESID 89 (A): CB 17.635 17.635 17.794 -0.159 RESID 89 (A): H 7.418 7.418 7.925 -0.507 RESID 90 (F): N 116.551 116.551 120.056 -3.505 RESID 90 (F): HA 4.025 4.025 4.409 -0.384 RESID 90 (F): CA 64.150 64.150 59.709 4.441 RESID 90 (F): CB 38.965 38.965 39.020 -0.056 RESID 90 (F): H 7.777 7.777 7.563 0.214 RESID 91 (W): N 119.390 119.390 119.874 -0.484 RESID 91 (W): HA 4.578 4.578 4.065 0.513 RESID 91 (W): CA 59.217 59.217 60.685 -1.468 RESID 91 (W): CB 29.802 29.802 28.579 1.223 RESID 91 (W): H 7.821 7.821 8.143 -0.322 RESID 92 (A): N 121.275 121.275 121.664 -0.389 RESID 92 (A): HA 4.124 4.124 4.179 -0.055 RESID 92 (A): CA 55.229 55.229 55.044 0.185 RESID 92 (A): CB 18.870 18.870 18.270 0.600 RESID 92 (A): H 8.242 8.242 7.547 0.695 RESID 93 (V): N 120.454 120.454 118.593 1.861 RESID 93 (V): HA 3.600 3.600 3.753 -0.153 RESID 93 (V): CA 66.424 66.424 64.865 1.559 RESID 93 (V): CB 30.676 30.676 31.915 -1.239 RESID 93 (V): H 8.259 8.259 7.774 0.485 RESID 94 (K): N 122.098 122.098 118.926 3.172 RESID 94 (K): HA 3.690 3.690 3.677 0.013 RESID 94 (K): CA 60.959 60.959 59.578 1.381 RESID 94 (K): CB 31.484 31.484 31.548 -0.064 RESID 94 (K): H 8.382 8.382 7.557 0.825 RESID 95 (K): N 118.030 118.030 118.710 -0.680 RESID 95 (K): HA 3.958 3.958 4.307 -0.349 RESID 95 (K): CA 59.212 59.212 59.001 0.211 RESID 95 (K): CB 31.219 31.219 32.388 -1.169 RESID 95 (K): H 7.957 7.957 7.493 0.464 RESID 96 (A): N 124.359 124.359 121.626 2.733 RESID 96 (A): HA 4.229 4.229 4.098 0.131 RESID 96 (A): CA 55.422 55.422 55.118 0.304 RESID 96 (A): CB 17.148 17.148 18.016 -0.868 RESID 96 (A): H 7.668 7.668 7.592 0.076 RESID 97 (F): N 117.446 117.446 119.143 -1.697 RESID 97 (F): HA 3.883 3.883 4.171 -0.288 RESID 97 (F): CA 63.187 63.187 61.959 1.228 RESID 97 (F): CB 40.401 40.401 39.382 1.019 RESID 97 (F): H 8.369 8.369 7.682 0.687 RESID 98 (E): N 119.148 119.148 117.855 1.293 RESID 98 (E): HA 4.140 4.140 3.957 0.183 RESID 98 (E): CA 59.610 59.610 58.821 0.789 RESID 98 (E): CB 29.444 29.444 29.067 0.377 RESID 98 (E): H 8.821 8.821 8.008 0.813 RESID 99 (Q): N 120.727 120.727 118.202 2.525 RESID 99 (Q): HA 4.061 4.061 4.192 -0.131 RESID 99 (Q): CA 59.130 59.130 58.031 1.099 RESID 99 (Q): CB 27.524 27.524 28.897 -1.373 RESID 99 (Q): H 8.436 8.436 8.038 0.398 RESID 100 (A): N 122.603 122.603 122.989 -0.386 RESID 100 (A): HA 3.886 3.886 4.067 -0.181 RESID 100 (A): CA 55.399 55.399 54.819 0.580 RESID 100 (A): CB 19.472 19.472 18.379 1.093 RESID 100 (A): H 8.433 8.433 8.417 0.016 RESID 101 (G): N 104.253 104.253 104.690 -0.437 RESID 101 (G): CA 47.843 47.843 46.278 1.565 RESID 101 (G): H 9.035 9.035 7.955 1.080 RESID 102 (K): N 121.912 121.912 121.667 0.245 RESID 102 (K): HA 4.116 4.116 3.952 0.164 RESID 102 (K): CA 59.314 59.314 59.589 -0.275 RESID 102 (K): CB 32.179 32.179 32.297 -0.118 RESID 102 (K): H 7.928 7.928 7.912 0.016 RESID 103 (E): N 119.382 119.382 118.407 0.975 RESID 103 (E): HA 3.989 3.989 4.146 -0.157 RESID 103 (E): CA 59.093 59.093 58.062 1.031 RESID 103 (E): CB 30.127 30.127 29.425 0.702 RESID 103 (E): H 8.406 8.406 7.646 0.760 RESID 104 (L): N 115.551 115.551 118.817 -3.266 RESID 104 (L): HA 4.360 4.360 4.055 0.305 RESID 104 (L): CA 55.185 55.185 55.872 -0.687 RESID 104 (L): CB 43.105 43.105 42.174 0.931 RESID 104 (L): H 7.999 7.999 7.975 0.024 RESID 105 (G): N 110.561 110.561 104.497 6.064 RESID 105 (G): CA 46.480 46.480 45.224 1.256 RESID 105 (G): H 7.898 7.898 7.545 0.353 RESID 106 (I): N 121.745 121.745 122.472 -0.727 RESID 106 (I): HA 4.227 4.227 3.993 0.234 RESID 106 (I): CA 59.717 59.717 61.251 -1.534 RESID 106 (I): CB 41.096 41.096 38.657 2.439 RESID 106 (I): H 8.428 8.428 7.698 0.730 RESID 107 (K): N 127.736 127.736 127.501 0.235 RESID 107 (K): HA 4.275 4.275 4.185 0.090 RESID 107 (K): CA 57.224 57.224 56.743 0.480 RESID 107 (K): CB 32.752 32.752 32.653 0.099 RESID 107 (K): H 8.489 8.489 8.652 -0.163 RESID 108 (L): N 122.881 122.881 124.331 -1.450 RESID 108 (L): HA 5.235 5.235 4.854 0.381 RESID 108 (L): CA 53.287 53.287 54.420 -1.133 RESID 108 (L): CB 47.016 47.016 44.629 2.387 RESID 108 (L): H 8.049 8.049 8.384 -0.335 RESID 109 (R): N 120.726 120.726 123.699 -2.973 RESID 109 (R): HA 4.438 4.438 4.033 0.405 RESID 109 (R): CA 55.193 55.193 55.317 -0.124 RESID 109 (R): CB 33.519 33.519 34.505 -0.986 RESID 109 (R): H 8.736 8.736 7.751 0.985 RESID 110 (F): N 121.516 121.516 121.874 -0.358 RESID 110 (F): HA 5.303 5.303 4.958 0.345 RESID 110 (F): CA 56.644 56.644 56.030 0.614 RESID 110 (F): CB 40.602 40.602 38.495 2.107 RESID 110 (F): H 8.707 8.707 8.329 0.378 RESID 111 (G): N 108.992 108.992 112.223 -3.231 RESID 111 (G): CA 45.604 45.604 45.079 0.525 RESID 111 (G): H 7.819 7.819 8.302 -0.483 RESID 112 (A): N 111.448 111.448 125.502 -14.054 RESID 112 (A): HA 3.858 3.858 4.274 -0.416 RESID 112 (A): CA 52.083 52.083 53.606 -1.523 RESID 112 (A): CB 18.655 18.655 19.468 -0.813 RESID 112 (A): H 7.945 7.945 8.677 -0.732 RESID 113 (D): N 106.770 106.770 118.962 -12.192 RESID 113 (D): HA 5.157 5.157 4.709 0.448 RESID 113 (D): CA 52.285 52.285 54.102 -1.817 RESID 113 (D): CB 41.465 41.465 40.558 0.907 RESID 113 (D): H 7.000 7.000 8.194 -1.194 RESID 114 (W): N 119.829 119.829 119.350 0.479 RESID 114 (W): HA 4.184 4.184 4.384 -0.200 RESID 114 (W): CA 61.455 61.455 61.234 0.221 RESID 114 (W): CB 26.427 26.427 29.356 -2.929 RESID 114 (W): H 7.589 7.589 8.158 -0.569 RESID 115 (N): N 117.900 117.900 115.184 2.716 RESID 115 (N): HA 4.548 4.548 4.746 -0.198 RESID 115 (N): CA 55.955 55.955 55.275 0.680 RESID 115 (N): CB 36.818 36.818 38.385 -1.567 RESID 115 (N): H 9.503 9.503 8.492 1.011 RESID 116 (A): N 123.758 123.758 122.506 1.252 RESID 116 (A): HA 4.181 4.181 4.186 -0.005 RESID 116 (A): CA 53.111 53.111 54.370 -1.258 RESID 116 (A): CB 16.596 16.596 18.263 -1.667 RESID 116 (A): H 8.079 8.079 7.989 0.090 RESID 117 (S): N 116.009 116.009 112.871 3.138 RESID 117 (S): HA 4.417 4.417 4.094 0.323 RESID 117 (S): CA 59.433 59.433 60.316 -0.884 RESID 117 (S): CB 65.026 65.026 63.270 1.756 RESID 117 (S): H 9.460 9.460 7.899 1.561 RESID 118 (G): N 115.031 115.031 110.134 4.897 RESID 118 (G): CA 45.197 45.197 45.525 -0.328 RESID 118 (G): H 10.733 10.733 7.803 2.930 RESID 119 (D): N 116.435 116.435 121.310 -4.875 RESID 119 (D): HA 4.590 4.590 4.663 -0.073 RESID 119 (D): CA 53.181 53.181 52.948 0.233 RESID 119 (D): CB 43.864 43.864 42.296 1.568 RESID 119 (D): H 7.770 7.770 7.911 -0.141 RESID 120 (Y): N 120.253 120.253 119.479 0.774 RESID 120 (Y): HA 6.088 6.088 4.856 1.232 RESID 120 (Y): CA 56.003 56.003 57.140 -1.137 RESID 120 (Y): CB 40.371 40.371 39.160 1.211 RESID 120 (Y): H 6.801 6.801 8.633 -1.832 RESID 121 (H): HA 4.537 4.537 4.709 -0.172 RESID 121 (H): CA 59.002 59.002 56.990 2.012 RESID 121 (H): CB 27.950 27.950 30.356 -2.406 RESID 122 (D): N 111.622 111.622 118.780 -7.158 RESID 122 (D): HA 4.815 4.815 4.658 0.157 RESID 122 (D): CA 51.612 51.612 54.355 -2.743 RESID 122 (D): CB 36.980 36.980 41.286 -4.306 RESID 122 (D): H 8.154 8.154 8.459 -0.305 RESID 124 (I): N 119.763 119.763 114.957 4.806 RESID 124 (I): HA 3.843 3.843 3.828 0.015 RESID 124 (I): CA 64.714 64.714 63.303 1.411 RESID 124 (I): CB 36.859 36.859 37.092 -0.233 RESID 124 (I): H 7.639 7.639 8.413 -0.774 RESID 125 (K): N 121.010 121.010 119.757 1.253 RESID 125 (K): HA 4.109 4.109 4.071 0.038 RESID 125 (K): CA 59.241 59.241 59.017 0.224 RESID 125 (K): CB 31.985 31.985 31.745 0.239 RESID 125 (K): H 7.739 7.739 8.150 -0.411 RESID 126 (R): N 115.276 115.276 116.085 -0.809 RESID 126 (R): HA 4.338 4.338 4.188 0.150 RESID 126 (R): CA 57.189 57.189 56.599 0.590 RESID 126 (R): CB 31.015 31.015 30.733 0.282 RESID 126 (R): H 7.904 7.904 7.891 0.013 RESID 127 (G): N 107.767 107.767 107.008 0.759 RESID 127 (G): CA 45.822 45.822 44.673 1.149 RESID 127 (G): H 7.912 7.912 8.126 -0.214 RESID 128 (T): N 107.570 107.570 112.430 -4.860 RESID 128 (T): HA 4.252 4.252 4.384 -0.132 RESID 128 (T): CA 60.620 60.620 60.264 0.356 RESID 128 (T): CB 69.224 69.224 70.085 -0.861 RESID 128 (T): H 8.121 8.121 7.437 0.684 RESID 129 (Y): N 123.143 123.143 119.255 3.888 RESID 129 (Y): HA 4.173 4.173 4.660 -0.487 RESID 129 (Y): CA 61.448 61.448 56.501 4.947 RESID 129 (Y): CB 38.796 38.796 38.411 0.385 RESID 129 (Y): H 7.209 7.209 8.493 -1.284 RESID 130 (D): N 117.930 117.930 123.366 -5.436 RESID 130 (D): HA 4.641 4.641 4.158 0.483 RESID 130 (D): CA 53.440 53.440 56.424 -2.984 RESID 130 (D): CB 43.221 43.221 40.667 2.554 RESID 130 (D): H 8.216 8.216 7.452 0.764 RESID 132 (G): N 107.481 107.481 108.833 -1.352 RESID 132 (G): CA 44.013 44.013 43.814 0.199 RESID 132 (G): H 8.304 8.304 7.674 0.630 RESID 133 (H): N 117.609 117.609 121.753 -4.144 RESID 133 (H): HA 5.430 5.430 4.455 0.975 RESID 133 (H): CA 57.155 57.155 57.155 0.000 RESID 133 (H): CB 31.667 31.667 29.812 1.855 RESID 133 (H): H 6.942 6.942 7.552 -0.610 RESID 134 (V): N 133.201 133.201 121.497 11.704 RESID 134 (V): HA 4.254 4.254 4.678 -0.424 RESID 134 (V): CA 61.676 61.676 60.056 1.620 RESID 134 (V): CB 34.775 34.775 33.288 1.487 RESID 134 (V): H 9.127 9.127 8.011 1.116 RESID 135 (E): N 119.904 119.904 124.397 -4.493 RESID 135 (E): HA 5.458 5.458 4.904 0.554 RESID 135 (E): CA 52.126 52.126 53.390 -1.264 RESID 135 (E): CB 34.550 34.550 33.505 1.044 RESID 135 (E): H 8.501 8.501 7.894 0.607 RESID 136 (L): N 119.357 119.357 122.402 -3.045 RESID 136 (L): HA 4.432 4.432 4.429 0.003 RESID 136 (L): CA 54.772 54.772 54.620 0.152 RESID 136 (L): CB 42.524 42.524 42.615 -0.092 RESID 136 (L): H 8.280 8.280 8.356 -0.076 N HA C CA CB H RESID 4 (K): -4.618 0.403 ----- 0.967 0.702 1.159 RESID 5 (F): 3.634 0.430 ----- 1.424 0.983 0.802 RESID 6 (G): -3.405 ----- ----- -0.658 ----- 0.209 RESID 7 (K): -1.881 -0.084 ----- 0.673 -0.081 0.034 RESID 8 (N): 2.714 -0.061 ----- 0.949 -0.827 0.636 RESID 9 (S): 1.033 0.142 ----- 0.874 0.162 0.175 RESID 10 (E): -0.204 -0.114 ----- -0.302 -1.089 -0.056 RESID 11 (K): 1.234 -0.051 ----- 0.623 -0.228 0.444 RESID 12 (Q): -4.474 0.091 ----- -1.741 -0.086 -0.531 RESID 13 (L): 3.852 -0.381 ----- 0.781 2.034 0.518 RESID 14 (A): -4.060 -0.243 ----- -0.180 -1.129 0.048 RESID 15 (T): -5.365 0.042 ----- 0.767 0.660 -0.071 RESID 16 (V): -9.122 1.095 ----- -3.595 0.275 -0.047 RESID 17 (K): -7.606 -0.130 ----- -2.503 1.052 0.163 RESID 18 (P): ----- -0.311 ----- 2.882 -0.288 ----- RESID 19 (E): 0.038 -0.489 ----- 4.788 0.328 0.961 RESID 20 (L): -0.606 0.280 ----- -1.817 1.214 -0.729 RESID 21 (Q): 0.373 -0.170 ----- 1.587 -0.050 -0.632 RESID 22 (K): -3.502 -0.009 ----- 0.243 0.478 -0.048 RESID 23 (V): -0.689 0.049 ----- 0.048 0.237 0.198 RESID 24 (A): 0.032 0.591 ----- 0.159 -0.342 0.909 RESID 25 (R): -3.463 -0.091 ----- 1.001 -0.939 -0.238 RESID 26 (R): 0.517 0.216 ----- -1.956 -1.219 -0.429 RESID 27 (A): -0.361 -0.302 ----- 0.348 -1.924 0.484 RESID 28 (L): -1.438 -0.208 ----- -0.485 -1.271 -0.326 RESID 29 (E): -2.094 -0.147 ----- 0.370 -0.573 -0.477 RESID 30 (L): -1.817 0.259 ----- -1.429 2.054 -0.781 RESID 31 (S): 1.565 0.278 ----- -1.929 1.298 -0.099 RESID 32 (P): ----- 0.343 ----- -0.689 -0.396 ----- RESID 33 (Y): -3.728 0.040 ----- 1.021 2.542 0.566 RESID 34 (D): 4.368 -1.110 ----- -3.070 -4.285 -0.285 RESID 35 (F): 3.066 -0.359 ----- -1.002 -1.819 -0.816 RESID 36 (T): -4.204 0.374 ----- -0.376 1.420 0.313 RESID 37 (I): -3.275 0.460 ----- -3.686 -2.980 -0.561 RESID 38 (V): -2.187 -0.211 ----- -0.312 -0.284 -0.059 RESID 39 (Q): -1.220 -0.293 ----- 0.694 0.652 -0.541 RESID 40 (G): 5.289 ----- ----- -0.044 ----- -0.590 RESID 41 (I): 12.562 0.146 ----- 2.824 -3.243 0.115 RESID 42 (R): -3.368 0.123 ----- -1.161 2.000 -1.419 RESID 43 (T): 0.032 -0.114 ----- 0.170 0.096 0.278 RESID 44 (V): 5.493 -0.322 ----- -0.226 0.605 0.211 RESID 45 (A): 4.023 -0.125 ----- -0.246 -0.609 0.321 RESID 46 (Q): -2.542 0.146 ----- -1.775 0.528 -0.315 RESID 47 (S): 0.379 0.233 ----- -2.017 1.136 0.390 RESID 48 (A): -0.545 -0.410 ----- -0.482 -0.137 -0.010 RESID 49 (Q): 1.038 0.037 ----- 0.110 0.496 0.224 RESID 50 (N): -0.977 0.195 ----- -2.941 0.021 0.118 RESID 51 (I): 2.987 -0.072 ----- -0.096 2.367 0.636 RESID 52 (A): 2.497 0.292 ----- -1.583 0.233 -0.037 RESID 53 (N): 0.273 0.115 ----- -1.365 -0.438 0.461 RESID 54 (G): 1.034 ----- ----- 0.488 ----- 0.342 RESID 55 (T): -3.141 -0.353 ----- 1.054 -0.063 0.334 RESID 56 (S): -5.917 0.003 ----- -1.710 0.607 -0.422 RESID 57 (F): -0.750 0.266 ----- -2.780 0.125 0.123 RESID 58 (L): 2.345 -0.377 ----- 1.174 2.237 0.180 RESID 59 (K): 0.608 0.159 ----- -0.716 -0.037 0.377 RESID 60 (D): 3.525 0.232 ----- -0.896 2.724 -0.751 RESID 61 (P): ----- -0.086 ----- 0.172 -0.759 ----- RESID 62 (S): -1.129 -0.238 ----- 1.492 0.028 -0.151 RESID 63 (K): 0.486 -0.026 ----- -0.812 -3.416 0.106 RESID 65 (K): 4.994 -0.270 ----- 4.441 -1.161 -0.469 RESID 66 (H): 2.217 0.137 ----- 0.007 -0.644 -0.075 RESID 67 (I): 1.992 0.406 ----- 0.512 1.552 -0.247 RESID 68 (T): -8.031 -0.039 ----- -0.142 -1.404 -0.706 RESID 69 (G): -2.919 ----- ----- 0.418 ----- -0.424 RESID 70 (D): -4.575 0.034 ----- 0.274 3.145 -0.030 RESID 71 (A): 1.235 0.308 ----- 0.409 0.230 0.261 RESID 72 (I): -2.411 0.838 ----- -1.596 1.692 -0.394 RESID 73 (D): -3.182 0.658 ----- -1.050 -2.582 -0.389 RESID 74 (F): 1.883 0.703 ----- -1.209 1.454 0.924 RESID 75 (A): -2.269 0.246 ----- 1.162 0.024 -0.587 RESID 76 (P): ----- -0.299 ----- -0.509 0.962 ----- RESID 77 (Y): 0.091 0.223 ----- -2.159 -0.039 -0.058 RESID 78 (I): 1.104 -0.156 ----- -0.426 -1.503 -0.670 RESID 79 (N): 1.701 -0.062 ----- 0.140 -0.848 0.205 RESID 80 (G): -0.781 ----- ----- -0.109 ----- -0.603 RESID 81 (K): 0.058 0.267 ----- -0.215 -0.592 -0.404 RESID 82 (I): 1.675 0.687 ----- 0.476 -0.092 0.226 RESID 83 (D): 1.067 0.091 ----- -1.640 0.892 -0.094 RESID 84 (W): -1.030 0.109 ----- -0.151 -0.449 0.106 RESID 85 (N): -1.039 0.158 ----- -0.130 0.684 0.088 RESID 86 (D): -1.209 -0.067 ----- -0.811 -2.920 -0.479 RESID 87 (L): 6.665 -0.346 ----- 1.018 -1.320 0.307 RESID 88 (E): -7.161 0.134 ----- 0.150 -0.766 -0.023 RESID 89 (A): 2.294 -0.492 ----- 0.354 -0.159 -0.507 RESID 90 (F): -3.505 -0.384 ----- 4.441 -0.056 0.214 RESID 91 (W): -0.484 0.513 ----- -1.468 1.223 -0.322 RESID 92 (A): -0.389 -0.055 ----- 0.185 0.600 0.695 RESID 93 (V): 1.861 -0.153 ----- 1.559 -1.239 0.485 RESID 94 (K): 3.172 0.013 ----- 1.381 -0.064 0.825 RESID 95 (K): -0.680 -0.349 ----- 0.211 -1.169 0.464 RESID 96 (A): 2.733 0.131 ----- 0.304 -0.868 0.076 RESID 97 (F): -1.697 -0.288 ----- 1.228 1.019 0.687 RESID 98 (E): 1.293 0.183 ----- 0.789 0.377 0.813 RESID 99 (Q): 2.525 -0.131 ----- 1.099 -1.373 0.398 RESID 100 (A): -0.386 -0.181 ----- 0.580 1.093 0.016 RESID 101 (G): -0.437 ----- ----- 1.565 ----- 1.080 RESID 102 (K): 0.245 0.164 ----- -0.275 -0.118 0.016 RESID 103 (E): 0.975 -0.157 ----- 1.031 0.702 0.760 RESID 104 (L): -3.266 0.305 ----- -0.687 0.931 0.024 RESID 105 (G): 6.064 ----- ----- 1.256 ----- 0.353 RESID 106 (I): -0.727 0.234 ----- -1.534 2.439 0.730 RESID 107 (K): 0.235 0.090 ----- 0.480 0.099 -0.163 RESID 108 (L): -1.450 0.381 ----- -1.133 2.387 -0.335 RESID 109 (R): -2.973 0.405 ----- -0.124 -0.986 0.985 RESID 110 (F): -0.358 0.345 ----- 0.614 2.107 0.378 RESID 111 (G): -3.231 ----- ----- 0.525 ----- -0.483 RESID 112 (A): -14.054 -0.416 ----- -1.523 -0.813 -0.732 RESID 113 (D): -12.192 0.448 ----- -1.817 0.907 -1.194 RESID 114 (W): 0.479 -0.200 ----- 0.221 -2.929 -0.569 RESID 115 (N): 2.716 -0.198 ----- 0.680 -1.567 1.011 RESID 116 (A): 1.252 -0.005 ----- -1.258 -1.667 0.090 RESID 117 (S): 3.138 0.323 ----- -0.884 1.756 1.561 RESID 118 (G): 4.897 ----- ----- -0.328 ----- 2.930 RESID 119 (D): -4.875 -0.073 ----- 0.233 1.568 -0.141 RESID 120 (Y): 0.774 1.232 ----- -1.137 1.211 -1.832 RESID 121 (H): ----- -0.172 ----- 2.012 -2.406 ----- RESID 122 (D): -7.158 0.157 ----- -2.743 -4.306 -0.305 RESID 124 (I): 4.806 0.015 ----- 1.411 -0.233 -0.774 RESID 125 (K): 1.253 0.038 ----- 0.224 0.239 -0.411 RESID 126 (R): -0.809 0.150 ----- 0.590 0.282 0.013 RESID 127 (G): 0.759 ----- ----- 1.149 ----- -0.214 RESID 128 (T): -4.860 -0.132 ----- 0.356 -0.861 0.684 RESID 129 (Y): 3.888 -0.487 ----- 4.947 0.385 -1.284 RESID 130 (D): -5.436 0.483 ----- -2.984 2.554 0.764 RESID 132 (G): -1.352 ----- ----- 0.199 ----- 0.630 RESID 133 (H): -4.144 0.975 ----- 0.000 1.855 -0.610 RESID 134 (V): 11.704 -0.424 ----- 1.620 1.487 1.116 RESID 135 (E): -4.493 0.554 ----- -1.264 1.044 0.607 RESID 136 (L): -3.045 0.003 ----- 0.152 -0.092 -0.076 DATA CS_STAT_INFO N RMS: 3.864 ppm Count: 126 Average Difference: 0.495 +/- 3.847 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 140 Average Difference: -0.074 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.508 ppm Count: 131 Average Difference: 0.063 +/- 1.512 ppm DATA CS_STAT_INFO CB RMS: 1.438 ppm Count: 120 Average Difference: -0.026 +/- 1.444 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 126 Average Difference: -0.048 +/- 0.623 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (F): N 121.785 121.785 128.896 -7.111 RESID 3 (F): HA 4.792 4.792 4.039 0.753 RESID 3 (F): CA 56.407 56.407 59.181 -2.774 RESID 3 (F): CB 40.111 40.111 39.494 0.617 RESID 3 (F): H 8.534 8.534 8.456 0.078 RESID 4 (K): N 119.409 119.409 124.346 -4.937 RESID 4 (K): HA 4.452 4.452 4.018 0.434 RESID 4 (K): CA 54.774 54.774 53.804 0.970 RESID 4 (K): CB 35.710 35.710 34.727 0.983 RESID 4 (K): H 8.367 8.367 7.230 1.137 RESID 5 (F): N 124.495 124.495 120.999 3.496 RESID 5 (F): HA 4.873 4.873 4.444 0.429 RESID 5 (F): CA 58.636 58.636 57.671 0.965 RESID 5 (F): CB 39.217 39.217 38.111 1.106 RESID 5 (F): H 8.603 8.603 7.788 0.815 RESID 6 (G): N 108.622 108.622 111.867 -3.245 RESID 6 (G): CA 43.819 43.819 44.477 -0.658 RESID 6 (G): H 8.559 8.559 8.065 0.494 RESID 7 (K): N 119.341 119.341 121.710 -2.369 RESID 7 (K): HA 3.958 3.958 4.197 -0.239 RESID 7 (K): CA 60.087 60.087 59.449 0.638 RESID 7 (K): CB 32.399 32.399 32.218 0.181 RESID 7 (K): H 8.692 8.692 8.611 0.081 RESID 8 (N): N 118.555 118.555 116.397 2.158 RESID 8 (N): HA 4.551 4.551 4.636 -0.085 RESID 8 (N): CA 56.776 56.776 55.905 0.871 RESID 8 (N): CB 36.961 36.961 38.027 -1.066 RESID 8 (N): H 9.185 9.185 8.639 0.546 RESID 9 (S): N 118.632 118.632 118.091 0.541 RESID 9 (S): HA 4.283 4.283 4.421 -0.138 RESID 9 (S): CA 62.790 62.790 62.143 0.647 RESID 9 (S): CB 62.790 62.790 63.038 -0.248 RESID 9 (S): H 8.076 8.076 8.239 -0.163 RESID 10 (E): N 120.882 120.882 119.912 0.970 RESID 10 (E): HA 3.977 3.977 3.936 0.041 RESID 10 (E): CA 59.409 59.409 59.361 0.048 RESID 10 (E): CB 28.556 28.556 28.870 -0.314 RESID 10 (E): H 8.351 8.351 8.894 -0.543 RESID 11 (K): N 120.030 120.030 120.044 -0.014 RESID 11 (K): HA 4.056 4.056 4.116 -0.060 RESID 11 (K): CA 59.477 59.477 58.505 0.972 RESID 11 (K): CB 32.032 32.032 32.311 -0.279 RESID 11 (K): H 7.937 7.937 7.512 0.425 RESID 12 (Q): N 114.749 114.749 119.012 -4.263 RESID 12 (Q): HA 4.147 4.147 4.109 0.038 RESID 12 (Q): CA 57.373 57.373 58.809 -1.436 RESID 12 (Q): CB 28.511 28.511 28.788 -0.278 RESID 12 (Q): H 7.562 7.562 7.988 -0.426 RESID 13 (L): N 121.751 121.751 118.885 2.866 RESID 13 (L): HA 3.880 3.880 4.243 -0.363 RESID 13 (L): CA 57.080 57.080 56.341 0.739 RESID 13 (L): CB 42.413 42.413 40.454 1.959 RESID 13 (L): H 8.725 8.725 8.226 0.499 RESID 14 (A): N 116.323 116.323 119.580 -3.257 RESID 14 (A): HA 4.070 4.070 4.306 -0.236 RESID 14 (A): CA 53.706 53.706 53.829 -0.123 RESID 14 (A): CB 18.020 18.020 18.947 -0.927 RESID 14 (A): H 7.574 7.574 7.560 0.014 RESID 15 (T): N 104.034 104.034 109.602 -5.568 RESID 15 (T): HA 4.431 4.431 4.442 -0.011 RESID 15 (T): CA 62.381 62.381 61.191 1.190 RESID 15 (T): CB 70.327 70.327 69.624 0.703 RESID 15 (T): H 7.326 7.326 7.313 0.013 RESID 16 (V): N 112.438 112.438 121.597 -9.159 RESID 16 (V): HA 4.922 4.922 3.959 0.963 RESID 16 (V): CA 59.661 59.661 62.635 -2.974 RESID 16 (V): CB 32.989 32.989 32.798 0.191 RESID 16 (V): H 7.164 7.164 7.305 -0.141 RESID 17 (K): N 120.729 120.729 128.307 -7.578 RESID 17 (K): HA 4.230 4.230 4.370 -0.140 RESID 17 (K): CA 55.486 55.486 57.596 -2.111 RESID 17 (K): CB 32.079 32.079 30.518 1.561 RESID 17 (K): H 8.907 8.907 8.762 0.145 RESID 18 (P): HA 4.130 4.130 4.492 -0.362 RESID 18 (P): CA 65.813 65.813 63.043 2.770 RESID 18 (P): CB 31.864 31.864 31.936 -0.072 RESID 19 (E): N 117.608 117.608 118.043 -0.435 RESID 19 (E): HA 4.011 4.011 4.442 -0.431 RESID 19 (E): CA 61.031 61.031 56.382 4.649 RESID 19 (E): CB 29.117 29.117 29.040 0.077 RESID 19 (E): H 9.714 9.714 8.706 1.008 RESID 20 (L): N 117.938 117.938 118.747 -0.809 RESID 20 (L): HA 4.258 4.258 4.037 0.221 RESID 20 (L): CA 56.261 56.261 57.850 -1.589 RESID 20 (L): CB 41.894 41.894 40.890 1.004 RESID 20 (L): H 7.188 7.188 7.864 -0.676 RESID 21 (Q): N 118.367 118.367 117.999 0.368 RESID 21 (Q): HA 3.831 3.831 3.939 -0.108 RESID 21 (Q): CA 60.100 60.100 58.576 1.524 RESID 21 (Q): CB 27.745 27.745 27.637 0.108 RESID 21 (Q): H 7.805 7.805 8.584 -0.779 RESID 22 (K): N 116.715 116.715 120.182 -3.467 RESID 22 (K): HA 3.962 3.962 3.992 -0.030 RESID 22 (K): CA 59.816 59.816 59.501 0.316 RESID 22 (K): CB 32.520 32.520 32.048 0.472 RESID 22 (K): H 8.143 8.143 7.787 0.356 RESID 23 (V): N 118.397 118.397 119.600 -1.203 RESID 23 (V): HA 3.591 3.591 3.508 0.083 RESID 23 (V): CA 66.313 66.313 66.164 0.149 RESID 23 (V): CB 31.529 31.529 31.507 0.022 RESID 23 (V): H 7.715 7.715 7.566 0.149 RESID 24 (A): N 121.929 121.929 122.002 -0.073 RESID 24 (A): HA 4.024 4.024 3.570 0.454 RESID 24 (A): CA 55.444 55.444 55.330 0.114 RESID 24 (A): CB 18.086 18.086 18.228 -0.142 RESID 24 (A): H 8.307 8.307 7.426 0.881 RESID 25 (R): N 114.491 114.491 119.056 -4.565 RESID 25 (R): HA 4.114 4.114 4.271 -0.157 RESID 25 (R): CA 60.717 60.717 59.943 0.774 RESID 25 (R): CB 29.257 29.257 30.485 -1.228 RESID 25 (R): H 8.224 8.224 8.521 -0.297 RESID 26 (R): N 119.944 119.944 118.467 1.477 RESID 26 (R): HA 4.223 4.223 3.997 0.226 RESID 26 (R): CA 57.097 57.097 59.112 -2.015 RESID 26 (R): CB 28.888 28.888 30.034 -1.146 RESID 26 (R): H 7.703 7.703 8.054 -0.351 RESID 27 (A): N 122.041 122.041 122.197 -0.156 RESID 27 (A): HA 3.611 3.611 3.963 -0.352 RESID 27 (A): CA 55.249 55.249 54.817 0.432 RESID 27 (A): CB 15.829 15.829 17.779 -1.950 RESID 27 (A): H 8.754 8.754 8.309 0.445 RESID 28 (L): N 117.421 117.421 119.247 -1.826 RESID 28 (L): HA 4.053 4.053 4.198 -0.145 RESID 28 (L): CA 57.757 57.757 58.057 -0.300 RESID 28 (L): CB 40.351 40.351 41.431 -1.080 RESID 28 (L): H 7.657 7.657 7.982 -0.325 RESID 29 (E): N 114.911 114.911 117.163 -2.252 RESID 29 (E): HA 4.023 4.023 4.150 -0.127 RESID 29 (E): CA 58.489 58.489 58.132 0.357 RESID 29 (E): CB 29.540 29.540 30.037 -0.496 RESID 29 (E): H 7.039 7.039 7.507 -0.468 RESID 30 (L): N 117.166 117.166 118.862 -1.696 RESID 30 (L): HA 4.281 4.281 4.004 0.277 RESID 30 (L): CA 55.266 55.266 56.626 -1.360 RESID 30 (L): CB 44.403 44.403 42.347 2.056 RESID 30 (L): H 7.353 7.353 8.023 -0.670 RESID 31 (S): N 116.260 116.260 114.436 1.824 RESID 31 (S): HA 4.557 4.557 4.254 0.303 RESID 31 (S): CA 55.723 55.723 57.256 -1.533 RESID 31 (S): CB 65.560 65.560 64.081 1.479 RESID 31 (S): H 7.742 7.742 7.915 -0.173 RESID 32 (P): HA 4.609 4.609 4.212 0.397 RESID 32 (P): CA 63.483 63.483 63.823 -0.340 RESID 32 (P): CB 31.236 31.236 31.516 -0.280 RESID 33 (Y): N 114.714 114.714 118.328 -3.614 RESID 33 (Y): HA 4.710 4.710 4.777 -0.067 RESID 33 (Y): CA 56.742 56.742 54.749 1.993 RESID 33 (Y): CB 41.506 41.506 39.523 1.983 RESID 33 (Y): H 7.727 7.727 7.211 0.516 RESID 34 (D): N 125.197 125.197 120.431 4.766 RESID 34 (D): HA 3.524 3.524 4.538 -1.014 RESID 34 (D): CA 52.353 52.353 54.375 -2.022 RESID 34 (D): CB 37.720 37.720 41.458 -3.738 RESID 34 (D): H 8.630 8.630 8.853 -0.223 RESID 35 (F): N 115.803 115.803 113.493 2.310 RESID 35 (F): HA 5.131 5.131 5.483 -0.352 RESID 35 (F): CA 55.839 55.839 56.349 -0.510 RESID 35 (F): CB 40.751 40.751 43.187 -2.436 RESID 35 (F): H 7.250 7.250 7.973 -0.723 RESID 36 (T): N 113.338 113.338 117.136 -3.798 RESID 36 (T): HA 4.769 4.769 4.376 0.393 RESID 36 (T): CA 58.833 58.833 59.689 -0.856 RESID 36 (T): CB 71.387 71.387 69.876 1.511 RESID 36 (T): H 9.026 9.026 8.793 0.233 RESID 37 (I): N 124.219 124.219 128.981 -4.762 RESID 37 (I): HA 4.676 4.676 4.302 0.374 RESID 37 (I): CA 58.395 58.395 62.051 -3.656 RESID 37 (I): CB 34.649 34.649 38.025 -3.376 RESID 37 (I): H 8.476 8.476 9.094 -0.618 RESID 38 (V): N 124.271 124.271 127.986 -3.715 RESID 38 (V): HA 3.981 3.981 4.259 -0.278 RESID 38 (V): CA 63.144 63.144 63.724 -0.580 RESID 38 (V): CB 32.658 32.658 32.949 -0.291 RESID 38 (V): H 8.640 8.640 8.926 -0.286 RESID 39 (Q): N 115.210 115.210 115.995 -0.785 RESID 39 (Q): HA 4.378 4.378 4.736 -0.358 RESID 39 (Q): CA 56.197 56.197 55.249 0.947 RESID 39 (Q): CB 33.463 33.463 32.951 0.512 RESID 39 (Q): H 7.305 7.305 7.897 -0.592 RESID 40 (G): N 116.022 116.022 109.011 7.011 RESID 40 (G): CA 45.347 45.347 45.523 -0.176 RESID 40 (G): H 8.851 8.851 8.795 0.056 RESID 41 (I): N 132.358 132.358 120.528 11.830 RESID 41 (I): HA 4.715 4.715 4.544 0.171 RESID 41 (I): CA 61.575 61.575 59.020 2.555 RESID 41 (I): CB 38.774 38.774 41.619 -2.845 RESID 41 (I): H 8.776 8.776 8.095 0.681 RESID 42 (R): N 123.358 123.358 128.014 -4.656 RESID 42 (R): HA 4.725 4.725 4.534 0.191 RESID 42 (R): CA 54.576 54.576 55.438 -0.862 RESID 42 (R): CB 33.425 33.425 30.762 2.663 RESID 42 (R): H 7.154 7.154 8.419 -1.265 RESID 43 (T): N 115.494 115.494 117.458 -1.964 RESID 43 (T): HA 4.539 4.539 4.410 0.129 RESID 43 (T): CA 61.022 61.022 61.378 -0.356 RESID 43 (T): CB 70.577 70.577 69.746 0.831 RESID 43 (T): H 8.519 8.519 8.497 0.022 RESID 44 (V): N 121.526 121.526 115.508 6.018 RESID 44 (V): HA 3.956 3.956 4.142 -0.186 RESID 44 (V): CA 63.977 63.977 64.051 -0.074 RESID 44 (V): CB 32.313 32.313 30.941 1.372 RESID 44 (V): H 8.516 8.516 8.339 0.177 RESID 45 (A): N 125.457 125.457 121.821 3.636 RESID 45 (A): HA 4.260 4.260 4.524 -0.264 RESID 45 (A): CA 53.278 53.278 53.546 -0.268 RESID 45 (A): CB 18.641 18.641 19.484 -0.843 RESID 45 (A): H 8.311 8.311 7.997 0.314 RESID 46 (Q): N 118.271 118.271 119.949 -1.678 RESID 46 (Q): HA 4.232 4.232 4.138 0.094 RESID 46 (Q): CA 56.717 56.717 58.211 -1.494 RESID 46 (Q): CB 28.901 28.901 28.117 0.784 RESID 46 (Q): H 8.109 8.109 7.934 0.175 RESID 47 (S): N 116.127 116.127 114.867 1.260 RESID 47 (S): HA 4.361 4.361 4.192 0.169 RESID 47 (S): CA 59.082 59.082 60.815 -1.733 RESID 47 (S): CB 64.009 64.009 62.919 1.090 RESID 47 (S): H 8.199 8.199 8.025 0.174 RESID 48 (A): N 124.628 124.628 123.569 1.059 RESID 48 (A): HA 4.253 4.253 4.307 -0.054 RESID 48 (A): CA 53.325 53.325 53.992 -0.667 RESID 48 (A): CB 18.552 18.552 18.745 -0.193 RESID 48 (A): H 8.315 8.315 8.246 0.069 RESID 49 (Q): N 119.160 119.160 118.807 0.353 RESID 49 (Q): HA 4.232 4.232 4.143 0.089 RESID 49 (Q): CA 56.850 56.850 57.744 -0.894 RESID 49 (Q): CB 28.992 28.992 28.653 0.339 RESID 49 (Q): H 8.153 8.153 7.825 0.328 RESID 50 (N): N 119.112 119.112 119.998 -0.886 RESID 50 (N): HA 4.660 4.660 4.469 0.191 RESID 50 (N): CA 53.572 53.572 56.526 -2.954 RESID 50 (N): CB 38.376 38.376 38.274 0.102 RESID 50 (N): H 8.205 8.205 8.149 0.056 RESID 51 (I): N 120.639 120.639 117.171 3.468 RESID 51 (I): HA 4.095 4.095 4.119 -0.024 RESID 51 (I): CA 61.954 61.954 63.559 -1.605 RESID 51 (I): CB 38.414 38.414 36.831 1.583 RESID 51 (I): H 7.939 7.939 7.381 0.558 RESID 52 (A): N 126.459 126.459 121.689 4.770 RESID 52 (A): HA 4.246 4.246 3.989 0.257 RESID 52 (A): CA 53.189 53.189 54.128 -0.939 RESID 52 (A): CB 18.453 18.453 18.355 0.098 RESID 52 (A): H 8.251 8.251 8.265 -0.014 RESID 53 (N): N 116.801 116.801 116.963 -0.162 RESID 53 (N): HA 4.648 4.648 4.441 0.207 RESID 53 (N): CA 53.425 53.425 55.169 -1.744 RESID 53 (N): CB 38.600 38.600 38.935 -0.335 RESID 53 (N): H 8.230 8.230 8.076 0.154 RESID 54 (G): N 108.549 108.549 103.770 4.779 RESID 54 (G): CA 45.746 45.746 44.957 0.789 RESID 54 (G): H 8.191 8.191 7.796 0.395 RESID 55 (T): N 112.528 112.528 115.456 -2.928 RESID 55 (T): HA 4.282 4.282 4.653 -0.371 RESID 55 (T): CA 62.118 62.118 60.653 1.465 RESID 55 (T): CB 69.796 69.796 69.505 0.291 RESID 55 (T): H 8.003 8.003 7.682 0.321 RESID 56 (S): N 116.986 116.986 124.876 -7.890 RESID 56 (S): HA 4.362 4.362 4.390 -0.028 RESID 56 (S): CA 58.454 58.454 60.088 -1.634 RESID 56 (S): CB 63.762 63.762 63.731 0.031 RESID 56 (S): H 8.043 8.043 8.934 -0.891 RESID 57 (F): N 121.981 121.981 120.903 1.078 RESID 57 (F): HA 4.579 4.579 4.317 0.262 RESID 57 (F): CA 57.929 57.929 60.264 -2.335 RESID 57 (F): CB 39.068 39.068 39.136 -0.068 RESID 57 (F): H 8.120 8.120 8.404 -0.284 RESID 58 (L): N 121.621 121.621 118.204 3.417 RESID 58 (L): HA 4.174 4.174 4.522 -0.348 RESID 58 (L): CA 55.350 55.350 53.718 1.632 RESID 58 (L): CB 42.340 42.340 40.917 1.423 RESID 58 (L): H 7.806 7.806 7.618 0.188 RESID 59 (K): N 120.388 120.388 122.380 -1.992 RESID 59 (K): HA 4.230 4.230 4.051 0.179 RESID 59 (K): CA 55.823 55.823 57.554 -1.731 RESID 59 (K): CB 32.616 32.616 31.531 1.085 RESID 59 (K): H 8.068 8.068 7.759 0.309 RESID 60 (D): N 121.094 121.094 125.034 -3.940 RESID 60 (D): HA 4.828 4.828 4.729 0.099 RESID 60 (D): CA 53.698 53.698 53.500 0.198 RESID 60 (D): CB 41.652 41.652 41.956 -0.304 RESID 60 (D): H 7.959 7.959 8.113 -0.154 RESID 61 (P): HA 4.388 4.388 4.569 -0.181 RESID 61 (P): CA 63.263 63.263 63.278 -0.015 RESID 61 (P): CB 31.697 31.697 30.331 1.366 RESID 62 (S): N 115.353 115.353 116.849 -1.496 RESID 62 (S): HA 4.365 4.365 4.591 -0.226 RESID 62 (S): CA 59.258 59.258 57.623 1.635 RESID 62 (S): CB 63.634 63.634 64.306 -0.672 RESID 62 (S): H 8.420 8.420 8.245 0.175 RESID 63 (K): N 122.360 122.360 121.248 1.112 RESID 63 (K): HA 4.266 4.266 4.241 0.025 RESID 63 (K): CA 56.628 56.628 58.151 -1.523 RESID 63 (K): CB 29.327 29.327 32.545 -3.218 RESID 63 (K): H 8.405 8.405 8.382 0.023 RESID 65 (K): N 125.418 125.418 119.275 6.143 RESID 65 (K): HA 4.146 4.146 4.639 -0.493 RESID 65 (K): CA 63.350 63.350 56.359 6.991 RESID 65 (K): CB 31.891 31.891 32.846 -0.955 RESID 65 (K): H 8.369 8.369 8.957 -0.588 RESID 66 (H): N 121.236 121.236 119.713 1.523 RESID 66 (H): HA 4.545 4.545 4.435 0.110 RESID 66 (H): CA 59.256 59.256 59.467 -0.211 RESID 66 (H): CB 28.619 28.619 29.623 -1.004 RESID 66 (H): H 8.758 8.758 8.617 0.141 RESID 67 (I): N 120.137 120.137 119.383 0.754 RESID 67 (I): HA 4.372 4.372 4.010 0.362 RESID 67 (I): CA 63.961 63.961 63.628 0.333 RESID 67 (I): CB 37.935 37.935 36.555 1.380 RESID 67 (I): H 7.849 7.849 8.392 -0.543 RESID 68 (T): N 104.067 104.067 109.716 -5.649 RESID 68 (T): HA 4.397 4.397 4.373 0.024 RESID 68 (T): CA 61.343 61.343 62.124 -0.781 RESID 68 (T): CB 68.473 68.473 69.580 -1.107 RESID 68 (T): H 7.168 7.168 7.844 -0.676 RESID 69 (G): N 107.308 107.308 110.334 -3.026 RESID 69 (G): CA 46.665 46.665 46.247 0.418 RESID 69 (G): H 7.169 7.169 7.859 -0.690 RESID 70 (D): N 114.629 114.629 118.112 -3.483 RESID 70 (D): HA 4.734 4.734 4.622 0.112 RESID 70 (D): CA 54.627 54.627 53.360 1.267 RESID 70 (D): CB 44.451 44.451 41.144 3.307 RESID 70 (D): H 7.644 7.644 7.764 -0.120 RESID 71 (A): N 118.917 118.917 119.090 -0.173 RESID 71 (A): HA 5.062 5.062 5.056 0.006 RESID 71 (A): CA 51.498 51.498 51.320 0.178 RESID 71 (A): CB 21.994 21.994 21.749 0.245 RESID 71 (A): H 7.529 7.529 7.306 0.223 RESID 72 (I): N 110.818 110.818 113.214 -2.396 RESID 72 (I): HA 5.249 5.249 4.509 0.740 RESID 72 (I): CA 58.821 58.821 60.385 -1.564 RESID 72 (I): CB 43.709 43.709 42.190 1.519 RESID 72 (I): H 8.449 8.449 8.728 -0.279 RESID 73 (D): N 117.790 117.790 121.305 -3.515 RESID 73 (D): HA 6.094 6.094 5.488 0.606 RESID 73 (D): CA 52.090 52.090 53.270 -1.180 RESID 73 (D): CB 42.655 42.655 44.987 -2.332 RESID 73 (D): H 8.442 8.442 8.993 -0.551 RESID 74 (F): N 122.479 122.479 122.708 -0.229 RESID 74 (F): HA 6.173 6.173 5.377 0.796 RESID 74 (F): CA 54.775 54.775 55.820 -1.045 RESID 74 (F): CB 44.115 44.115 42.784 1.331 RESID 74 (F): H 9.463 9.463 9.001 0.462 RESID 75 (A): N 118.862 118.862 121.232 -2.370 RESID 75 (A): HA 4.453 4.453 4.403 0.050 RESID 75 (A): CA 50.134 50.134 49.059 1.075 RESID 75 (A): CB 21.020 21.020 21.529 -0.509 RESID 75 (A): H 8.575 8.575 9.063 -0.488 RESID 76 (P): HA 4.466 4.466 4.792 -0.326 RESID 76 (P): CA 62.353 62.353 63.021 -0.668 RESID 76 (P): CB 32.135 32.135 31.547 0.588 RESID 77 (Y): N 126.211 126.211 126.258 -0.047 RESID 77 (Y): HA 4.835 4.835 4.722 0.113 RESID 77 (Y): CA 56.830 56.830 58.695 -1.865 RESID 77 (Y): CB 40.384 40.384 39.809 0.575 RESID 77 (Y): H 8.357 8.357 8.458 -0.101 RESID 78 (I): N 124.613 124.613 125.237 -0.624 RESID 78 (I): HA 4.210 4.210 4.359 -0.149 RESID 78 (I): CA 59.941 59.941 60.002 -0.061 RESID 78 (I): CB 40.652 40.652 41.724 -1.072 RESID 78 (I): H 8.334 8.334 8.938 -0.604 RESID 79 (N): N 126.361 126.361 124.605 1.756 RESID 79 (N): HA 4.339 4.339 4.428 -0.089 RESID 79 (N): CA 53.937 53.937 53.778 0.159 RESID 79 (N): CB 36.887 36.887 37.811 -0.924 RESID 79 (N): H 9.444 9.444 9.246 0.198 RESID 80 (G): N 102.068 102.068 102.327 -0.259 RESID 80 (G): CA 45.663 45.663 45.684 -0.021 RESID 80 (G): H 8.240 8.240 8.847 -0.607 RESID 81 (K): N 117.260 117.260 115.815 1.445 RESID 81 (K): HA 4.534 4.534 4.251 0.283 RESID 81 (K): CA 54.226 54.226 53.399 0.827 RESID 81 (K): CB 35.655 35.655 34.937 0.718 RESID 81 (K): H 7.046 7.046 7.272 -0.226 RESID 82 (I): N 122.347 122.347 119.878 2.469 RESID 82 (I): HA 4.091 4.091 3.495 0.596 RESID 82 (I): CA 62.621 62.621 61.993 0.628 RESID 82 (I): CB 37.833 37.833 37.839 -0.006 RESID 82 (I): H 8.418 8.418 8.226 0.192 RESID 83 (D): N 128.498 128.498 126.704 1.794 RESID 83 (D): HA 4.808 4.808 4.647 0.161 RESID 83 (D): CA 51.619 51.619 52.977 -1.358 RESID 83 (D): CB 41.079 41.079 40.549 0.530 RESID 83 (D): H 8.028 8.028 8.351 -0.323 RESID 84 (W): N 121.807 121.807 124.633 -2.826 RESID 84 (W): HA 4.574 4.574 4.682 -0.108 RESID 84 (W): CA 58.456 58.456 57.854 0.602 RESID 84 (W): CB 30.177 30.177 30.591 -0.414 RESID 84 (W): H 8.081 8.081 7.953 0.128 RESID 85 (N): N 113.227 113.227 116.040 -2.813 RESID 85 (N): HA 4.975 4.975 4.733 0.242 RESID 85 (N): CA 53.430 53.430 54.554 -1.124 RESID 85 (N): CB 40.162 40.162 39.136 1.026 RESID 85 (N): H 8.386 8.386 7.989 0.397 RESID 86 (D): N 118.821 118.821 121.376 -2.555 RESID 86 (D): HA 4.813 4.813 4.878 -0.065 RESID 86 (D): CA 52.255 52.255 52.354 -0.099 RESID 86 (D): CB 37.613 37.613 39.965 -2.352 RESID 86 (D): H 7.405 7.405 8.262 -0.857 RESID 87 (L): N 127.177 127.177 124.628 2.549 RESID 87 (L): HA 4.055 4.055 4.326 -0.271 RESID 87 (L): CA 58.321 58.321 55.445 2.876 RESID 87 (L): CB 40.887 40.887 41.188 -0.301 RESID 87 (L): H 8.274 8.274 7.986 0.288 RESID 88 (E): N 114.132 114.132 120.412 -6.280 RESID 88 (E): HA 3.938 3.938 4.007 -0.069 RESID 88 (E): CA 59.437 59.437 59.845 -0.408 RESID 88 (E): CB 27.987 27.987 29.454 -1.467 RESID 88 (E): H 8.257 8.257 8.134 0.123 RESID 89 (A): N 122.075 122.075 121.674 0.401 RESID 89 (A): HA 3.799 3.799 4.246 -0.447 RESID 89 (A): CA 54.703 54.703 54.728 -0.025 RESID 89 (A): CB 17.635 17.635 18.142 -0.507 RESID 89 (A): H 7.418 7.418 7.828 -0.410 RESID 90 (F): N 116.551 116.551 118.705 -2.154 RESID 90 (F): HA 4.025 4.025 4.335 -0.310 RESID 90 (F): CA 64.150 64.150 59.715 4.435 RESID 90 (F): CB 38.965 38.965 38.812 0.153 RESID 90 (F): H 7.777 7.777 7.763 0.014 RESID 91 (W): N 119.390 119.390 120.632 -1.242 RESID 91 (W): HA 4.578 4.578 4.078 0.500 RESID 91 (W): CA 59.217 59.217 59.305 -0.088 RESID 91 (W): CB 29.802 29.802 29.093 0.709 RESID 91 (W): H 7.821 7.821 7.795 0.026 RESID 92 (A): N 121.275 121.275 122.097 -0.822 RESID 92 (A): HA 4.124 4.124 3.829 0.295 RESID 92 (A): CA 55.229 55.229 54.684 0.545 RESID 92 (A): CB 18.870 18.870 18.136 0.734 RESID 92 (A): H 8.242 8.242 7.830 0.412 RESID 93 (V): N 120.454 120.454 118.659 1.795 RESID 93 (V): HA 3.600 3.600 3.675 -0.075 RESID 93 (V): CA 66.424 66.424 64.925 1.499 RESID 93 (V): CB 30.676 30.676 31.868 -1.192 RESID 93 (V): H 8.259 8.259 7.909 0.350 RESID 94 (K): N 122.098 122.098 119.445 2.653 RESID 94 (K): HA 3.690 3.690 3.777 -0.087 RESID 94 (K): CA 60.959 60.959 60.099 0.860 RESID 94 (K): CB 31.484 31.484 31.801 -0.317 RESID 94 (K): H 8.382 8.382 7.500 0.882 RESID 95 (K): N 118.030 118.030 118.905 -0.875 RESID 95 (K): HA 3.958 3.958 4.302 -0.344 RESID 95 (K): CA 59.212 59.212 59.280 -0.068 RESID 95 (K): CB 31.219 31.219 32.150 -0.931 RESID 95 (K): H 7.957 7.957 7.477 0.480 RESID 96 (A): N 124.359 124.359 120.766 3.593 RESID 96 (A): HA 4.229 4.229 4.089 0.140 RESID 96 (A): CA 55.422 55.422 54.852 0.570 RESID 96 (A): CB 17.148 17.148 18.245 -1.097 RESID 96 (A): H 7.668 7.668 7.399 0.269 RESID 97 (F): N 117.446 117.446 119.320 -1.874 RESID 97 (F): HA 3.883 3.883 4.124 -0.241 RESID 97 (F): CA 63.187 63.187 62.131 1.056 RESID 97 (F): CB 40.401 40.401 39.197 1.204 RESID 97 (F): H 8.369 8.369 7.926 0.443 RESID 98 (E): N 119.148 119.148 117.582 1.566 RESID 98 (E): HA 4.140 4.140 3.949 0.191 RESID 98 (E): CA 59.610 59.610 58.884 0.726 RESID 98 (E): CB 29.444 29.444 28.907 0.537 RESID 98 (E): H 8.821 8.821 8.190 0.631 RESID 99 (Q): N 120.727 120.727 118.417 2.310 RESID 99 (Q): HA 4.061 4.061 4.169 -0.108 RESID 99 (Q): CA 59.130 59.130 57.957 1.173 RESID 99 (Q): CB 27.524 27.524 28.977 -1.453 RESID 99 (Q): H 8.436 8.436 7.781 0.655 RESID 100 (A): N 122.603 122.603 122.897 -0.294 RESID 100 (A): HA 3.886 3.886 4.095 -0.209 RESID 100 (A): CA 55.399 55.399 54.776 0.623 RESID 100 (A): CB 19.472 19.472 18.169 1.303 RESID 100 (A): H 8.433 8.433 8.025 0.408 RESID 101 (G): N 104.253 104.253 105.243 -0.990 RESID 101 (G): CA 47.843 47.843 46.789 1.054 RESID 101 (G): H 9.035 9.035 8.129 0.906 RESID 102 (K): N 121.912 121.912 121.424 0.488 RESID 102 (K): HA 4.116 4.116 4.057 0.059 RESID 102 (K): CA 59.314 59.314 59.205 0.109 RESID 102 (K): CB 32.179 32.179 32.250 -0.071 RESID 102 (K): H 7.928 7.928 7.281 0.647 RESID 103 (E): N 119.382 119.382 119.229 0.153 RESID 103 (E): HA 3.989 3.989 4.110 -0.121 RESID 103 (E): CA 59.093 59.093 58.641 0.452 RESID 103 (E): CB 30.127 30.127 29.399 0.728 RESID 103 (E): H 8.406 8.406 7.630 0.776 RESID 104 (L): N 115.551 115.551 118.595 -3.044 RESID 104 (L): HA 4.360 4.360 4.249 0.111 RESID 104 (L): CA 55.185 55.185 55.972 -0.787 RESID 104 (L): CB 43.105 43.105 42.298 0.806 RESID 104 (L): H 7.999 7.999 8.513 -0.514 RESID 105 (G): N 110.561 110.561 106.020 4.541 RESID 105 (G): CA 46.480 46.480 45.667 0.812 RESID 105 (G): H 7.898 7.898 7.678 0.220 RESID 106 (I): N 121.745 121.745 121.660 0.085 RESID 106 (I): HA 4.227 4.227 3.911 0.316 RESID 106 (I): CA 59.717 59.717 61.437 -1.720 RESID 106 (I): CB 41.096 41.096 38.395 2.701 RESID 106 (I): H 8.428 8.428 7.806 0.622 RESID 107 (K): N 127.736 127.736 127.023 0.713 RESID 107 (K): HA 4.275 4.275 4.129 0.146 RESID 107 (K): CA 57.224 57.224 57.436 -0.212 RESID 107 (K): CB 32.752 32.752 32.735 0.017 RESID 107 (K): H 8.489 8.489 8.447 0.042 RESID 108 (L): N 122.881 122.881 122.123 0.758 RESID 108 (L): HA 5.235 5.235 4.663 0.572 RESID 108 (L): CA 53.287 53.287 54.716 -1.429 RESID 108 (L): CB 47.016 47.016 44.630 2.386 RESID 108 (L): H 8.049 8.049 7.998 0.051 RESID 109 (R): N 120.726 120.726 122.684 -1.958 RESID 109 (R): HA 4.438 4.438 4.165 0.273 RESID 109 (R): CA 55.193 55.193 55.482 -0.289 RESID 109 (R): CB 33.519 33.519 34.765 -1.246 RESID 109 (R): H 8.736 8.736 8.062 0.674 RESID 110 (F): N 121.516 121.516 118.548 2.968 RESID 110 (F): HA 5.303 5.303 5.122 0.181 RESID 110 (F): CA 56.644 56.644 55.183 1.461 RESID 110 (F): CB 40.602 40.602 41.314 -0.712 RESID 110 (F): H 8.707 8.707 8.115 0.592 RESID 111 (G): N 108.992 108.992 108.988 0.004 RESID 111 (G): CA 45.604 45.604 45.264 0.341 RESID 111 (G): H 7.819 7.819 8.585 -0.766 RESID 112 (A): N 111.448 111.448 126.876 -15.428 RESID 112 (A): HA 3.858 3.858 4.923 -1.065 RESID 112 (A): CA 52.083 52.083 52.046 0.037 RESID 112 (A): CB 18.655 18.655 19.256 -0.601 RESID 112 (A): H 7.945 7.945 7.887 0.058 RESID 113 (D): N 106.770 106.770 118.916 -12.146 RESID 113 (D): HA 5.157 5.157 4.659 0.498 RESID 113 (D): CA 52.285 52.285 55.384 -3.099 RESID 113 (D): CB 41.465 41.465 40.959 0.506 RESID 113 (D): H 7.000 7.000 8.156 -1.156 RESID 114 (W): N 119.829 119.829 120.014 -0.185 RESID 114 (W): HA 4.184 4.184 4.558 -0.374 RESID 114 (W): CA 61.455 61.455 58.937 2.518 RESID 114 (W): CB 26.427 26.427 29.198 -2.771 RESID 114 (W): H 7.589 7.589 7.951 -0.362 RESID 115 (N): N 117.900 117.900 117.256 0.644 RESID 115 (N): HA 4.548 4.548 4.553 -0.005 RESID 115 (N): CA 55.955 55.955 55.920 0.035 RESID 115 (N): CB 36.818 36.818 37.856 -1.038 RESID 115 (N): H 9.503 9.503 8.653 0.850 RESID 116 (A): N 123.758 123.758 122.827 0.931 RESID 116 (A): HA 4.181 4.181 4.161 0.020 RESID 116 (A): CA 53.111 53.111 54.397 -1.286 RESID 116 (A): CB 16.596 16.596 17.879 -1.283 RESID 116 (A): H 8.079 8.079 8.155 -0.076 RESID 117 (S): N 116.009 116.009 113.383 2.626 RESID 117 (S): HA 4.417 4.417 4.293 0.124 RESID 117 (S): CA 59.433 59.433 60.434 -1.001 RESID 117 (S): CB 65.026 65.026 63.765 1.261 RESID 117 (S): H 9.460 9.460 7.720 1.740 RESID 118 (G): N 115.031 115.031 107.865 7.166 RESID 118 (G): CA 45.197 45.197 44.823 0.374 RESID 118 (G): H 10.733 10.733 7.804 2.929 RESID 119 (D): N 116.435 116.435 121.417 -4.982 RESID 119 (D): HA 4.590 4.590 4.613 -0.023 RESID 119 (D): CA 53.181 53.181 54.608 -1.427 RESID 119 (D): CB 43.864 43.864 41.689 2.175 RESID 119 (D): H 7.770 7.770 8.040 -0.270 RESID 120 (Y): N 120.253 120.253 119.306 0.947 RESID 120 (Y): HA 6.088 6.088 4.416 1.672 RESID 120 (Y): CA 56.003 56.003 58.417 -2.414 RESID 120 (Y): CB 40.371 40.371 39.498 0.873 RESID 120 (Y): H 6.801 6.801 8.654 -1.853 RESID 121 (H): HA 4.537 4.537 4.107 0.430 RESID 121 (H): CA 59.002 59.002 59.416 -0.414 RESID 121 (H): CB 27.950 27.950 29.890 -1.940 RESID 122 (D): N 111.622 111.622 114.512 -2.890 RESID 122 (D): HA 4.815 4.815 4.463 0.352 RESID 122 (D): CA 51.612 51.612 54.529 -2.917 RESID 122 (D): CB 36.980 36.980 40.483 -3.503 RESID 122 (D): H 8.154 8.154 7.891 0.263 RESID 124 (I): N 119.763 119.763 113.041 6.722 RESID 124 (I): HA 3.843 3.843 4.000 -0.157 RESID 124 (I): CA 64.714 64.714 63.336 1.378 RESID 124 (I): CB 36.859 36.859 37.829 -0.970 RESID 124 (I): H 7.639 7.639 8.328 -0.689 RESID 125 (K): N 121.010 121.010 119.454 1.556 RESID 125 (K): HA 4.109 4.109 4.126 -0.017 RESID 125 (K): CA 59.241 59.241 58.598 0.643 RESID 125 (K): CB 31.985 31.985 31.988 -0.003 RESID 125 (K): H 7.739 7.739 8.299 -0.560 RESID 126 (R): N 115.276 115.276 117.163 -1.887 RESID 126 (R): HA 4.338 4.338 4.413 -0.075 RESID 126 (R): CA 57.189 57.189 55.234 1.954 RESID 126 (R): CB 31.015 31.015 30.518 0.497 RESID 126 (R): H 7.904 7.904 7.714 0.190 RESID 127 (G): N 107.767 107.767 108.933 -1.166 RESID 127 (G): CA 45.822 45.822 45.815 0.007 RESID 127 (G): H 7.912 7.912 8.017 -0.105 RESID 128 (T): N 107.570 107.570 112.363 -4.793 RESID 128 (T): HA 4.252 4.252 4.477 -0.225 RESID 128 (T): CA 60.620 60.620 59.332 1.288 RESID 128 (T): CB 69.224 69.224 70.188 -0.964 RESID 128 (T): H 8.121 8.121 7.454 0.667 RESID 129 (Y): N 123.143 123.143 121.473 1.670 RESID 129 (Y): HA 4.173 4.173 4.568 -0.395 RESID 129 (Y): CA 61.448 61.448 56.668 4.780 RESID 129 (Y): CB 38.796 38.796 38.587 0.209 RESID 129 (Y): H 7.209 7.209 8.543 -1.334 RESID 130 (D): N 117.930 117.930 122.028 -4.098 RESID 130 (D): HA 4.641 4.641 4.171 0.470 RESID 130 (D): CA 53.440 53.440 55.765 -2.325 RESID 130 (D): CB 43.221 43.221 39.677 3.544 RESID 130 (D): H 8.216 8.216 7.432 0.784 RESID 132 (G): N 107.481 107.481 111.908 -4.427 RESID 132 (G): CA 44.013 44.013 45.300 -1.287 RESID 132 (G): H 8.304 8.304 7.683 0.621 RESID 133 (H): N 117.609 117.609 122.936 -5.327 RESID 133 (H): HA 5.430 5.430 4.703 0.727 RESID 133 (H): CA 57.155 57.155 56.547 0.608 RESID 133 (H): CB 31.667 31.667 29.508 2.159 RESID 133 (H): H 6.942 6.942 7.544 -0.602 RESID 134 (V): N 133.201 133.201 123.262 9.939 RESID 134 (V): HA 4.254 4.254 5.284 -1.030 RESID 134 (V): CA 61.676 61.676 59.430 2.246 RESID 134 (V): CB 34.775 34.775 33.255 1.520 RESID 134 (V): H 9.127 9.127 8.134 0.993 RESID 135 (E): N 119.904 119.904 123.711 -3.807 RESID 135 (E): HA 5.458 5.458 5.040 0.418 RESID 135 (E): CA 52.126 52.126 53.757 -1.631 RESID 135 (E): CB 34.550 34.550 33.784 0.766 RESID 135 (E): H 8.501 8.501 8.119 0.382 RESID 136 (L): N 119.357 119.357 121.955 -2.598 RESID 136 (L): HA 4.432 4.432 4.534 -0.102 RESID 136 (L): CA 54.772 54.772 54.668 0.104 RESID 136 (L): CB 42.524 42.524 40.981 1.543 RESID 136 (L): H 8.280 8.280 8.430 -0.150 N HA C CA CB H RESID 4 (K): -4.937 0.434 ----- 0.970 0.983 1.137 RESID 5 (F): 3.496 0.429 ----- 0.965 1.106 0.815 RESID 6 (G): -3.245 ----- ----- -0.658 ----- 0.494 RESID 7 (K): -2.369 -0.239 ----- 0.638 0.181 0.081 RESID 8 (N): 2.158 -0.085 ----- 0.871 -1.066 0.546 RESID 9 (S): 0.541 -0.138 ----- 0.647 -0.248 -0.163 RESID 10 (E): 0.970 0.041 ----- 0.048 -0.314 -0.543 RESID 11 (K): -0.014 -0.060 ----- 0.972 -0.279 0.425 RESID 12 (Q): -4.263 0.038 ----- -1.436 -0.278 -0.426 RESID 13 (L): 2.866 -0.363 ----- 0.739 1.959 0.499 RESID 14 (A): -3.257 -0.236 ----- -0.123 -0.927 0.014 RESID 15 (T): -5.568 -0.011 ----- 1.190 0.703 0.013 RESID 16 (V): -9.159 0.963 ----- -2.974 0.191 -0.141 RESID 17 (K): -7.578 -0.140 ----- -2.111 1.561 0.145 RESID 18 (P): ----- -0.362 ----- 2.770 -0.072 ----- RESID 19 (E): -0.435 -0.431 ----- 4.649 0.077 1.008 RESID 20 (L): -0.809 0.221 ----- -1.589 1.004 -0.676 RESID 21 (Q): 0.368 -0.108 ----- 1.524 0.108 -0.779 RESID 22 (K): -3.467 -0.030 ----- 0.316 0.472 0.356 RESID 23 (V): -1.203 0.083 ----- 0.149 0.022 0.149 RESID 24 (A): -0.073 0.454 ----- 0.114 -0.142 0.881 RESID 25 (R): -4.565 -0.157 ----- 0.774 -1.228 -0.297 RESID 26 (R): 1.477 0.226 ----- -2.015 -1.146 -0.351 RESID 27 (A): -0.156 -0.352 ----- 0.432 -1.950 0.445 RESID 28 (L): -1.826 -0.145 ----- -0.300 -1.080 -0.325 RESID 29 (E): -2.252 -0.127 ----- 0.357 -0.496 -0.468 RESID 30 (L): -1.696 0.277 ----- -1.360 2.056 -0.670 RESID 31 (S): 1.824 0.303 ----- -1.533 1.479 -0.173 RESID 32 (P): ----- 0.397 ----- -0.340 -0.280 ----- RESID 33 (Y): -3.614 -0.067 ----- 1.993 1.983 0.516 RESID 34 (D): 4.766 -1.014 ----- -2.022 -3.738 -0.223 RESID 35 (F): 2.310 -0.352 ----- -0.510 -2.436 -0.723 RESID 36 (T): -3.798 0.393 ----- -0.856 1.511 0.233 RESID 37 (I): -4.762 0.374 ----- -3.656 -3.376 -0.618 RESID 38 (V): -3.715 -0.278 ----- -0.580 -0.291 -0.286 RESID 39 (Q): -0.785 -0.358 ----- 0.947 0.512 -0.592 RESID 40 (G): 7.011 ----- ----- -0.176 ----- 0.056 RESID 41 (I): 11.830 0.171 ----- 2.555 -2.845 0.681 RESID 42 (R): -4.656 0.191 ----- -0.862 2.663 -1.265 RESID 43 (T): -1.964 0.129 ----- -0.356 0.831 0.022 RESID 44 (V): 6.018 -0.186 ----- -0.074 1.372 0.177 RESID 45 (A): 3.636 -0.264 ----- -0.268 -0.843 0.314 RESID 46 (Q): -1.678 0.094 ----- -1.494 0.784 0.175 RESID 47 (S): 1.260 0.169 ----- -1.733 1.090 0.174 RESID 48 (A): 1.059 -0.054 ----- -0.667 -0.193 0.069 RESID 49 (Q): 0.353 0.089 ----- -0.894 0.339 0.328 RESID 50 (N): -0.886 0.191 ----- -2.954 0.102 0.056 RESID 51 (I): 3.468 -0.024 ----- -1.605 1.583 0.558 RESID 52 (A): 4.770 0.257 ----- -0.939 0.098 -0.014 RESID 53 (N): -0.162 0.207 ----- -1.744 -0.335 0.154 RESID 54 (G): 4.779 ----- ----- 0.789 ----- 0.395 RESID 55 (T): -2.928 -0.371 ----- 1.465 0.291 0.321 RESID 56 (S): -7.890 -0.028 ----- -1.634 0.031 -0.891 RESID 57 (F): 1.078 0.262 ----- -2.335 -0.068 -0.284 RESID 58 (L): 3.417 -0.348 ----- 1.632 1.423 0.188 RESID 59 (K): -1.992 0.179 ----- -1.731 1.085 0.309 RESID 60 (D): -3.940 0.099 ----- 0.198 -0.304 -0.154 RESID 61 (P): ----- -0.181 ----- -0.015 1.366 ----- RESID 62 (S): -1.496 -0.226 ----- 1.635 -0.672 0.175 RESID 63 (K): 1.112 0.025 ----- -1.523 -3.218 0.023 RESID 65 (K): 6.143 -0.493 ----- 6.991 -0.955 -0.588 RESID 66 (H): 1.523 0.110 ----- -0.211 -1.004 0.141 RESID 67 (I): 0.754 0.362 ----- 0.333 1.380 -0.543 RESID 68 (T): -5.649 0.024 ----- -0.781 -1.107 -0.676 RESID 69 (G): -3.026 ----- ----- 0.418 ----- -0.690 RESID 70 (D): -3.483 0.112 ----- 1.267 3.307 -0.120 RESID 71 (A): -0.173 0.006 ----- 0.178 0.245 0.223 RESID 72 (I): -2.396 0.740 ----- -1.564 1.519 -0.279 RESID 73 (D): -3.515 0.606 ----- -1.180 -2.332 -0.551 RESID 74 (F): -0.229 0.796 ----- -1.045 1.331 0.462 RESID 75 (A): -2.370 0.050 ----- 1.075 -0.509 -0.488 RESID 76 (P): ----- -0.326 ----- -0.668 0.588 ----- RESID 77 (Y): -0.047 0.113 ----- -1.865 0.575 -0.101 RESID 78 (I): -0.624 -0.149 ----- -0.061 -1.072 -0.604 RESID 79 (N): 1.756 -0.089 ----- 0.159 -0.924 0.198 RESID 80 (G): -0.259 ----- ----- -0.021 ----- -0.607 RESID 81 (K): 1.445 0.283 ----- 0.827 0.718 -0.226 RESID 82 (I): 2.469 0.596 ----- 0.628 -0.006 0.192 RESID 83 (D): 1.794 0.161 ----- -1.358 0.530 -0.323 RESID 84 (W): -2.826 -0.108 ----- 0.602 -0.414 0.128 RESID 85 (N): -2.813 0.242 ----- -1.124 1.026 0.397 RESID 86 (D): -2.555 -0.065 ----- -0.099 -2.352 -0.857 RESID 87 (L): 2.549 -0.271 ----- 2.876 -0.301 0.288 RESID 88 (E): -6.280 -0.069 ----- -0.408 -1.467 0.123 RESID 89 (A): 0.401 -0.447 ----- -0.025 -0.507 -0.410 RESID 90 (F): -2.154 -0.310 ----- 4.435 0.153 0.014 RESID 91 (W): -1.242 0.500 ----- -0.088 0.709 0.026 RESID 92 (A): -0.822 0.295 ----- 0.545 0.734 0.412 RESID 93 (V): 1.795 -0.075 ----- 1.499 -1.192 0.350 RESID 94 (K): 2.653 -0.087 ----- 0.860 -0.317 0.882 RESID 95 (K): -0.875 -0.344 ----- -0.068 -0.931 0.480 RESID 96 (A): 3.593 0.140 ----- 0.570 -1.097 0.269 RESID 97 (F): -1.874 -0.241 ----- 1.056 1.204 0.443 RESID 98 (E): 1.566 0.191 ----- 0.726 0.537 0.631 RESID 99 (Q): 2.310 -0.108 ----- 1.173 -1.453 0.655 RESID 100 (A): -0.294 -0.209 ----- 0.623 1.303 0.408 RESID 101 (G): -0.990 ----- ----- 1.054 ----- 0.906 RESID 102 (K): 0.488 0.059 ----- 0.109 -0.071 0.647 RESID 103 (E): 0.153 -0.121 ----- 0.452 0.728 0.776 RESID 104 (L): -3.044 0.111 ----- -0.787 0.806 -0.514 RESID 105 (G): 4.541 ----- ----- 0.812 ----- 0.220 RESID 106 (I): 0.085 0.316 ----- -1.720 2.701 0.622 RESID 107 (K): 0.713 0.146 ----- -0.212 0.017 0.042 RESID 108 (L): 0.758 0.572 ----- -1.429 2.386 0.051 RESID 109 (R): -1.958 0.273 ----- -0.289 -1.246 0.674 RESID 110 (F): 2.968 0.181 ----- 1.461 -0.712 0.592 RESID 111 (G): 0.004 ----- ----- 0.341 ----- -0.766 RESID 112 (A): -15.428 -1.065 ----- 0.037 -0.601 0.058 RESID 113 (D): -12.146 0.498 ----- -3.099 0.506 -1.156 RESID 114 (W): -0.185 -0.374 ----- 2.518 -2.771 -0.362 RESID 115 (N): 0.644 -0.005 ----- 0.035 -1.038 0.850 RESID 116 (A): 0.931 0.020 ----- -1.286 -1.283 -0.076 RESID 117 (S): 2.626 0.124 ----- -1.001 1.261 1.740 RESID 118 (G): 7.166 ----- ----- 0.374 ----- 2.929 RESID 119 (D): -4.982 -0.023 ----- -1.427 2.175 -0.270 RESID 120 (Y): 0.947 1.672 ----- -2.414 0.873 -1.853 RESID 121 (H): ----- 0.430 ----- -0.414 -1.940 ----- RESID 122 (D): -2.890 0.352 ----- -2.917 -3.503 0.263 RESID 124 (I): 6.722 -0.157 ----- 1.378 -0.970 -0.689 RESID 125 (K): 1.556 -0.017 ----- 0.643 -0.003 -0.560 RESID 126 (R): -1.887 -0.075 ----- 1.954 0.497 0.190 RESID 127 (G): -1.166 ----- ----- 0.007 ----- -0.105 RESID 128 (T): -4.793 -0.225 ----- 1.288 -0.964 0.667 RESID 129 (Y): 1.670 -0.395 ----- 4.780 0.209 -1.334 RESID 130 (D): -4.098 0.470 ----- -2.325 3.544 0.784 RESID 132 (G): -4.427 ----- ----- -1.287 ----- 0.621 RESID 133 (H): -5.327 0.727 ----- 0.608 2.159 -0.602 RESID 134 (V): 9.939 -1.030 ----- 2.246 1.520 0.993 RESID 135 (E): -3.807 0.418 ----- -1.631 0.766 0.382 RESID 136 (L): -2.598 -0.102 ----- 0.104 1.543 -0.150 DATA CS_STAT_INFO N RMS: 3.912 ppm Count: 126 Average Difference: 0.621 +/- 3.878 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 140 Average Difference: -0.059 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.612 ppm Count: 131 Average Difference: 0.017 +/- 1.618 ppm DATA CS_STAT_INFO CB RMS: 1.379 ppm Count: 120 Average Difference: -0.052 +/- 1.384 ppm DATA CS_STAT_INFO HN RMS: 0.614 ppm Count: 126 Average Difference: -0.057 +/- 0.614 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (F): N 121.785 121.785 126.103 -4.318 RESID 3 (F): HA 4.792 4.792 4.073 0.719 RESID 3 (F): CA 56.407 56.407 58.715 -2.308 RESID 3 (F): CB 40.111 40.111 39.665 0.446 RESID 3 (F): H 8.534 8.534 8.652 -0.118 RESID 4 (K): N 119.409 119.409 123.147 -3.738 RESID 4 (K): HA 4.452 4.452 4.066 0.386 RESID 4 (K): CA 54.774 54.774 54.020 0.754 RESID 4 (K): CB 35.710 35.710 34.685 1.025 RESID 4 (K): H 8.367 8.367 7.356 1.011 RESID 5 (F): N 124.495 124.495 121.258 3.237 RESID 5 (F): HA 4.873 4.873 4.450 0.423 RESID 5 (F): CA 58.636 58.636 57.533 1.103 RESID 5 (F): CB 39.217 39.217 38.031 1.186 RESID 5 (F): H 8.603 8.603 7.911 0.692 RESID 6 (G): N 108.622 108.622 112.384 -3.762 RESID 6 (G): CA 43.819 43.819 44.805 -0.986 RESID 6 (G): H 8.559 8.559 8.040 0.519 RESID 7 (K): N 119.341 119.341 120.907 -1.566 RESID 7 (K): HA 3.958 3.958 4.059 -0.101 RESID 7 (K): CA 60.087 60.087 59.559 0.528 RESID 7 (K): CB 32.399 32.399 32.265 0.134 RESID 7 (K): H 8.692 8.692 8.583 0.109 RESID 8 (N): N 118.555 118.555 115.303 3.252 RESID 8 (N): HA 4.551 4.551 4.594 -0.043 RESID 8 (N): CA 56.776 56.776 55.657 1.119 RESID 8 (N): CB 36.961 36.961 37.936 -0.975 RESID 8 (N): H 9.185 9.185 8.505 0.680 RESID 9 (S): N 118.632 118.632 117.945 0.687 RESID 9 (S): HA 4.283 4.283 4.209 0.074 RESID 9 (S): CA 62.790 62.790 61.593 1.197 RESID 9 (S): CB 62.790 62.790 63.158 -0.368 RESID 9 (S): H 8.076 8.076 8.160 -0.084 RESID 10 (E): N 120.882 120.882 120.956 -0.074 RESID 10 (E): HA 3.977 3.977 3.975 0.002 RESID 10 (E): CA 59.409 59.409 59.335 0.074 RESID 10 (E): CB 28.556 28.556 28.821 -0.265 RESID 10 (E): H 8.351 8.351 8.398 -0.047 RESID 11 (K): N 120.030 120.030 119.267 0.763 RESID 11 (K): HA 4.056 4.056 4.113 -0.057 RESID 11 (K): CA 59.477 59.477 58.583 0.894 RESID 11 (K): CB 32.032 32.032 32.387 -0.355 RESID 11 (K): H 7.937 7.937 7.487 0.450 RESID 12 (Q): N 114.749 114.749 119.400 -4.651 RESID 12 (Q): HA 4.147 4.147 4.070 0.077 RESID 12 (Q): CA 57.373 57.373 58.952 -1.579 RESID 12 (Q): CB 28.511 28.511 28.512 -0.001 RESID 12 (Q): H 7.562 7.562 7.908 -0.346 RESID 13 (L): N 121.751 121.751 118.235 3.516 RESID 13 (L): HA 3.880 3.880 4.244 -0.364 RESID 13 (L): CA 57.080 57.080 56.355 0.725 RESID 13 (L): CB 42.413 42.413 40.301 2.112 RESID 13 (L): H 8.725 8.725 8.181 0.544 RESID 14 (A): N 116.323 116.323 119.610 -3.287 RESID 14 (A): HA 4.070 4.070 4.245 -0.175 RESID 14 (A): CA 53.706 53.706 53.816 -0.110 RESID 14 (A): CB 18.020 18.020 18.835 -0.815 RESID 14 (A): H 7.574 7.574 7.473 0.101 RESID 15 (T): N 104.034 104.034 110.133 -6.099 RESID 15 (T): HA 4.431 4.431 4.411 0.020 RESID 15 (T): CA 62.381 62.381 61.545 0.836 RESID 15 (T): CB 70.327 70.327 69.651 0.676 RESID 15 (T): H 7.326 7.326 7.356 -0.030 RESID 16 (V): N 112.438 112.438 122.792 -10.354 RESID 16 (V): HA 4.922 4.922 3.942 0.980 RESID 16 (V): CA 59.661 59.661 62.958 -3.297 RESID 16 (V): CB 32.989 32.989 32.849 0.140 RESID 16 (V): H 7.164 7.164 7.338 -0.174 RESID 17 (K): N 120.729 120.729 128.337 -7.608 RESID 17 (K): HA 4.230 4.230 4.406 -0.176 RESID 17 (K): CA 55.486 55.486 57.457 -1.971 RESID 17 (K): CB 32.079 32.079 30.521 1.558 RESID 17 (K): H 8.907 8.907 8.750 0.157 RESID 18 (P): HA 4.130 4.130 4.502 -0.372 RESID 18 (P): CA 65.813 65.813 63.067 2.746 RESID 18 (P): CB 31.864 31.864 31.926 -0.062 RESID 19 (E): N 117.608 117.608 117.852 -0.244 RESID 19 (E): HA 4.011 4.011 4.425 -0.414 RESID 19 (E): CA 61.031 61.031 56.573 4.458 RESID 19 (E): CB 29.117 29.117 29.219 -0.102 RESID 19 (E): H 9.714 9.714 8.732 0.982 RESID 20 (L): N 117.938 117.938 118.660 -0.722 RESID 20 (L): HA 4.258 4.258 3.960 0.298 RESID 20 (L): CA 56.261 56.261 58.117 -1.856 RESID 20 (L): CB 41.894 41.894 40.731 1.163 RESID 20 (L): H 7.188 7.188 7.891 -0.703 RESID 21 (Q): N 118.367 118.367 118.530 -0.163 RESID 21 (Q): HA 3.831 3.831 3.971 -0.140 RESID 21 (Q): CA 60.100 60.100 58.668 1.432 RESID 21 (Q): CB 27.745 27.745 27.459 0.286 RESID 21 (Q): H 7.805 7.805 8.501 -0.696 RESID 22 (K): N 116.715 116.715 120.178 -3.463 RESID 22 (K): HA 3.962 3.962 3.982 -0.020 RESID 22 (K): CA 59.816 59.816 59.556 0.261 RESID 22 (K): CB 32.520 32.520 32.011 0.509 RESID 22 (K): H 8.143 8.143 8.198 -0.055 RESID 23 (V): N 118.397 118.397 119.474 -1.077 RESID 23 (V): HA 3.591 3.591 3.565 0.026 RESID 23 (V): CA 66.313 66.313 65.993 0.320 RESID 23 (V): CB 31.529 31.529 30.857 0.672 RESID 23 (V): H 7.715 7.715 7.545 0.170 RESID 24 (A): N 121.929 121.929 122.063 -0.134 RESID 24 (A): HA 4.024 4.024 3.537 0.487 RESID 24 (A): CA 55.444 55.444 55.323 0.121 RESID 24 (A): CB 18.086 18.086 18.367 -0.281 RESID 24 (A): H 8.307 8.307 7.461 0.846 RESID 25 (R): N 114.491 114.491 119.460 -4.969 RESID 25 (R): HA 4.114 4.114 4.211 -0.097 RESID 25 (R): CA 60.717 60.717 59.747 0.970 RESID 25 (R): CB 29.257 29.257 30.365 -1.108 RESID 25 (R): H 8.224 8.224 8.475 -0.251 RESID 26 (R): N 119.944 119.944 119.125 0.819 RESID 26 (R): HA 4.223 4.223 4.007 0.216 RESID 26 (R): CA 57.097 57.097 59.109 -2.012 RESID 26 (R): CB 28.888 28.888 30.073 -1.185 RESID 26 (R): H 7.703 7.703 8.095 -0.392 RESID 27 (A): N 122.041 122.041 122.554 -0.513 RESID 27 (A): HA 3.611 3.611 3.909 -0.298 RESID 27 (A): CA 55.249 55.249 54.979 0.270 RESID 27 (A): CB 15.829 15.829 17.778 -1.949 RESID 27 (A): H 8.754 8.754 8.264 0.490 RESID 28 (L): N 117.421 117.421 118.466 -1.045 RESID 28 (L): HA 4.053 4.053 4.194 -0.141 RESID 28 (L): CA 57.757 57.757 58.604 -0.847 RESID 28 (L): CB 40.351 40.351 42.072 -1.721 RESID 28 (L): H 7.657 7.657 8.009 -0.352 RESID 29 (E): N 114.911 114.911 117.480 -2.569 RESID 29 (E): HA 4.023 4.023 4.146 -0.123 RESID 29 (E): CA 58.489 58.489 58.057 0.432 RESID 29 (E): CB 29.540 29.540 30.139 -0.599 RESID 29 (E): H 7.039 7.039 7.538 -0.499 RESID 30 (L): N 117.166 117.166 119.125 -1.959 RESID 30 (L): HA 4.281 4.281 4.027 0.254 RESID 30 (L): CA 55.266 55.266 56.731 -1.465 RESID 30 (L): CB 44.403 44.403 42.371 2.032 RESID 30 (L): H 7.353 7.353 8.146 -0.793 RESID 31 (S): N 116.260 116.260 114.527 1.733 RESID 31 (S): HA 4.557 4.557 4.262 0.295 RESID 31 (S): CA 55.723 55.723 57.309 -1.586 RESID 31 (S): CB 65.560 65.560 64.294 1.266 RESID 31 (S): H 7.742 7.742 7.872 -0.130 RESID 32 (P): HA 4.609 4.609 4.250 0.359 RESID 32 (P): CA 63.483 63.483 64.126 -0.643 RESID 32 (P): CB 31.236 31.236 31.613 -0.378 RESID 33 (Y): N 114.714 114.714 118.248 -3.534 RESID 33 (Y): HA 4.710 4.710 4.712 -0.002 RESID 33 (Y): CA 56.742 56.742 55.950 0.792 RESID 33 (Y): CB 41.506 41.506 38.911 2.595 RESID 33 (Y): H 7.727 7.727 7.177 0.550 RESID 34 (D): N 125.197 125.197 121.032 4.165 RESID 34 (D): HA 3.524 3.524 4.628 -1.104 RESID 34 (D): CA 52.353 52.353 56.164 -3.811 RESID 34 (D): CB 37.720 37.720 42.049 -4.329 RESID 34 (D): H 8.630 8.630 8.929 -0.299 RESID 35 (F): N 115.803 115.803 114.122 1.681 RESID 35 (F): HA 5.131 5.131 5.526 -0.395 RESID 35 (F): CA 55.839 55.839 56.585 -0.746 RESID 35 (F): CB 40.751 40.751 43.141 -2.390 RESID 35 (F): H 7.250 7.250 8.159 -0.909 RESID 36 (T): N 113.338 113.338 116.841 -3.503 RESID 36 (T): HA 4.769 4.769 4.529 0.240 RESID 36 (T): CA 58.833 58.833 59.448 -0.615 RESID 36 (T): CB 71.387 71.387 70.027 1.360 RESID 36 (T): H 9.026 9.026 8.938 0.088 RESID 37 (I): N 124.219 124.219 127.830 -3.611 RESID 37 (I): HA 4.676 4.676 4.318 0.358 RESID 37 (I): CA 58.395 58.395 61.997 -3.602 RESID 37 (I): CB 34.649 34.649 37.977 -3.329 RESID 37 (I): H 8.476 8.476 8.994 -0.518 RESID 38 (V): N 124.271 124.271 126.333 -2.062 RESID 38 (V): HA 3.981 3.981 4.201 -0.220 RESID 38 (V): CA 63.144 63.144 63.607 -0.463 RESID 38 (V): CB 32.658 32.658 33.096 -0.438 RESID 38 (V): H 8.640 8.640 8.761 -0.121 RESID 39 (Q): N 115.210 115.210 117.200 -1.990 RESID 39 (Q): HA 4.378 4.378 4.550 -0.172 RESID 39 (Q): CA 56.197 56.197 55.270 0.927 RESID 39 (Q): CB 33.463 33.463 32.410 1.053 RESID 39 (Q): H 7.305 7.305 7.838 -0.533 RESID 40 (G): N 116.022 116.022 111.470 4.552 RESID 40 (G): CA 45.347 45.347 45.186 0.161 RESID 40 (G): H 8.851 8.851 8.875 -0.024 RESID 41 (I): N 132.358 132.358 121.516 10.842 RESID 41 (I): HA 4.715 4.715 4.613 0.102 RESID 41 (I): CA 61.575 61.575 58.977 2.598 RESID 41 (I): CB 38.774 38.774 41.395 -2.621 RESID 41 (I): H 8.776 8.776 8.120 0.656 RESID 42 (R): N 123.358 123.358 126.899 -3.541 RESID 42 (R): HA 4.725 4.725 4.577 0.148 RESID 42 (R): CA 54.576 54.576 55.885 -1.309 RESID 42 (R): CB 33.425 33.425 32.193 1.232 RESID 42 (R): H 7.154 7.154 8.215 -1.061 RESID 43 (T): N 115.494 115.494 116.326 -0.832 RESID 43 (T): HA 4.539 4.539 4.600 -0.061 RESID 43 (T): CA 61.022 61.022 60.643 0.379 RESID 43 (T): CB 70.577 70.577 70.108 0.469 RESID 43 (T): H 8.519 8.519 8.030 0.489 RESID 44 (V): N 121.526 121.526 117.139 4.387 RESID 44 (V): HA 3.956 3.956 4.203 -0.247 RESID 44 (V): CA 63.977 63.977 63.923 0.054 RESID 44 (V): CB 32.313 32.313 30.953 1.360 RESID 44 (V): H 8.516 8.516 8.286 0.230 RESID 45 (A): N 125.457 125.457 121.957 3.500 RESID 45 (A): HA 4.260 4.260 4.390 -0.130 RESID 45 (A): CA 53.278 53.278 53.325 -0.047 RESID 45 (A): CB 18.641 18.641 19.485 -0.844 RESID 45 (A): H 8.311 8.311 7.928 0.384 RESID 46 (Q): N 118.271 118.271 119.521 -1.250 RESID 46 (Q): HA 4.232 4.232 4.099 0.133 RESID 46 (Q): CA 56.717 56.717 58.660 -1.943 RESID 46 (Q): CB 28.901 28.901 28.283 0.618 RESID 46 (Q): H 8.109 8.109 8.442 -0.333 RESID 47 (S): N 116.127 116.127 114.482 1.645 RESID 47 (S): HA 4.361 4.361 4.184 0.177 RESID 47 (S): CA 59.082 59.082 61.029 -1.947 RESID 47 (S): CB 64.009 64.009 62.788 1.221 RESID 47 (S): H 8.199 8.199 8.059 0.140 RESID 48 (A): N 124.628 124.628 124.681 -0.053 RESID 48 (A): HA 4.253 4.253 4.118 0.135 RESID 48 (A): CA 53.325 53.325 54.613 -1.288 RESID 48 (A): CB 18.552 18.552 18.433 0.119 RESID 48 (A): H 8.315 8.315 8.423 -0.108 RESID 49 (Q): N 119.160 119.160 117.385 1.775 RESID 49 (Q): HA 4.232 4.232 4.164 0.068 RESID 49 (Q): CA 56.850 56.850 57.288 -0.439 RESID 49 (Q): CB 28.992 28.992 28.357 0.635 RESID 49 (Q): H 8.153 8.153 7.936 0.217 RESID 50 (N): N 119.112 119.112 120.396 -1.284 RESID 50 (N): HA 4.660 4.660 4.495 0.165 RESID 50 (N): CA 53.572 53.572 55.787 -2.215 RESID 50 (N): CB 38.376 38.376 38.658 -0.282 RESID 50 (N): H 8.205 8.205 8.061 0.144 RESID 51 (I): N 120.639 120.639 117.502 3.137 RESID 51 (I): HA 4.095 4.095 4.214 -0.119 RESID 51 (I): CA 61.954 61.954 62.527 -0.573 RESID 51 (I): CB 38.414 38.414 36.026 2.388 RESID 51 (I): H 7.939 7.939 7.377 0.562 RESID 52 (A): N 126.459 126.459 123.776 2.683 RESID 52 (A): HA 4.246 4.246 3.987 0.259 RESID 52 (A): CA 53.189 53.189 54.623 -1.434 RESID 52 (A): CB 18.453 18.453 18.403 0.050 RESID 52 (A): H 8.251 8.251 7.976 0.275 RESID 53 (N): N 116.801 116.801 117.385 -0.584 RESID 53 (N): HA 4.648 4.648 4.620 0.028 RESID 53 (N): CA 53.425 53.425 54.257 -0.832 RESID 53 (N): CB 38.600 38.600 39.080 -0.480 RESID 53 (N): H 8.230 8.230 7.866 0.364 RESID 54 (G): N 108.549 108.549 107.085 1.464 RESID 54 (G): CA 45.746 45.746 44.869 0.877 RESID 54 (G): H 8.191 8.191 7.804 0.387 RESID 55 (T): N 112.528 112.528 113.205 -0.677 RESID 55 (T): HA 4.282 4.282 4.708 -0.426 RESID 55 (T): CA 62.118 62.118 61.093 1.025 RESID 55 (T): CB 69.796 69.796 70.334 -0.538 RESID 55 (T): H 8.003 8.003 7.438 0.565 RESID 56 (S): N 116.986 116.986 120.449 -3.463 RESID 56 (S): HA 4.362 4.362 4.192 0.170 RESID 56 (S): CA 58.454 58.454 59.391 -0.937 RESID 56 (S): CB 63.762 63.762 63.017 0.746 RESID 56 (S): H 8.043 8.043 8.638 -0.595 RESID 57 (F): N 121.981 121.981 121.107 0.874 RESID 57 (F): HA 4.579 4.579 4.307 0.272 RESID 57 (F): CA 57.929 57.929 59.676 -1.747 RESID 57 (F): CB 39.068 39.068 38.736 0.332 RESID 57 (F): H 8.120 8.120 7.904 0.216 RESID 58 (L): N 121.621 121.621 118.913 2.708 RESID 58 (L): HA 4.174 4.174 4.473 -0.299 RESID 58 (L): CA 55.350 55.350 54.137 1.213 RESID 58 (L): CB 42.340 42.340 40.603 1.737 RESID 58 (L): H 7.806 7.806 7.914 -0.108 RESID 59 (K): N 120.388 120.388 119.718 0.670 RESID 59 (K): HA 4.230 4.230 4.059 0.171 RESID 59 (K): CA 55.823 55.823 56.420 -0.597 RESID 59 (K): CB 32.616 32.616 32.784 -0.168 RESID 59 (K): H 8.068 8.068 7.335 0.733 RESID 60 (D): N 121.094 121.094 120.629 0.465 RESID 60 (D): HA 4.828 4.828 4.410 0.418 RESID 60 (D): CA 53.698 53.698 54.289 -0.591 RESID 60 (D): CB 41.652 41.652 40.395 1.257 RESID 60 (D): H 7.959 7.959 8.484 -0.525 RESID 61 (P): HA 4.388 4.388 4.514 -0.126 RESID 61 (P): CA 63.263 63.263 63.072 0.191 RESID 61 (P): CB 31.697 31.697 32.442 -0.745 RESID 62 (S): N 115.353 115.353 117.224 -1.871 RESID 62 (S): HA 4.365 4.365 4.552 -0.187 RESID 62 (S): CA 59.258 59.258 57.980 1.278 RESID 62 (S): CB 63.634 63.634 63.804 -0.170 RESID 62 (S): H 8.420 8.420 8.255 0.165 RESID 63 (K): N 122.360 122.360 121.760 0.600 RESID 63 (K): HA 4.266 4.266 4.197 0.069 RESID 63 (K): CA 56.628 56.628 57.889 -1.261 RESID 63 (K): CB 29.327 29.327 32.453 -3.126 RESID 63 (K): H 8.405 8.405 8.326 0.079 RESID 65 (K): N 125.418 125.418 119.391 6.027 RESID 65 (K): HA 4.146 4.146 4.537 -0.391 RESID 65 (K): CA 63.350 63.350 58.510 4.840 RESID 65 (K): CB 31.891 31.891 32.869 -0.978 RESID 65 (K): H 8.369 8.369 8.810 -0.441 RESID 66 (H): N 121.236 121.236 120.818 0.418 RESID 66 (H): HA 4.545 4.545 4.458 0.087 RESID 66 (H): CA 59.256 59.256 60.159 -0.903 RESID 66 (H): CB 28.619 28.619 29.388 -0.769 RESID 66 (H): H 8.758 8.758 8.609 0.149 RESID 67 (I): N 120.137 120.137 116.104 4.033 RESID 67 (I): HA 4.372 4.372 4.009 0.363 RESID 67 (I): CA 63.961 63.961 63.480 0.481 RESID 67 (I): CB 37.935 37.935 37.754 0.181 RESID 67 (I): H 7.849 7.849 8.432 -0.583 RESID 68 (T): N 104.067 104.067 108.097 -4.030 RESID 68 (T): HA 4.397 4.397 4.431 -0.034 RESID 68 (T): CA 61.343 61.343 61.337 0.006 RESID 68 (T): CB 68.473 68.473 70.011 -1.538 RESID 68 (T): H 7.168 7.168 7.579 -0.411 RESID 69 (G): N 107.308 107.308 110.940 -3.632 RESID 69 (G): CA 46.665 46.665 46.389 0.276 RESID 69 (G): H 7.169 7.169 7.896 -0.727 RESID 70 (D): N 114.629 114.629 119.634 -5.005 RESID 70 (D): HA 4.734 4.734 4.765 -0.031 RESID 70 (D): CA 54.627 54.627 53.663 0.964 RESID 70 (D): CB 44.451 44.451 40.526 3.925 RESID 70 (D): H 7.644 7.644 8.327 -0.683 RESID 71 (A): N 118.917 118.917 118.382 0.535 RESID 71 (A): HA 5.062 5.062 4.823 0.239 RESID 71 (A): CA 51.498 51.498 51.500 -0.002 RESID 71 (A): CB 21.994 21.994 21.517 0.477 RESID 71 (A): H 7.529 7.529 7.383 0.146 RESID 72 (I): N 110.818 110.818 113.171 -2.353 RESID 72 (I): HA 5.249 5.249 4.600 0.649 RESID 72 (I): CA 58.821 58.821 60.492 -1.671 RESID 72 (I): CB 43.709 43.709 42.104 1.605 RESID 72 (I): H 8.449 8.449 8.806 -0.357 RESID 73 (D): N 117.790 117.790 121.066 -3.276 RESID 73 (D): HA 6.094 6.094 5.475 0.619 RESID 73 (D): CA 52.090 52.090 53.287 -1.197 RESID 73 (D): CB 42.655 42.655 45.294 -2.639 RESID 73 (D): H 8.442 8.442 8.987 -0.545 RESID 74 (F): N 122.479 122.479 120.844 1.635 RESID 74 (F): HA 6.173 6.173 5.581 0.592 RESID 74 (F): CA 54.775 54.775 55.965 -1.190 RESID 74 (F): CB 44.115 44.115 42.855 1.260 RESID 74 (F): H 9.463 9.463 9.142 0.321 RESID 75 (A): N 118.862 118.862 121.189 -2.327 RESID 75 (A): HA 4.453 4.453 4.360 0.093 RESID 75 (A): CA 50.134 50.134 49.073 1.061 RESID 75 (A): CB 21.020 21.020 21.125 -0.105 RESID 75 (A): H 8.575 8.575 9.376 -0.801 RESID 76 (P): HA 4.466 4.466 4.790 -0.324 RESID 76 (P): CA 62.353 62.353 62.943 -0.590 RESID 76 (P): CB 32.135 32.135 31.260 0.875 RESID 77 (Y): N 126.211 126.211 126.175 0.036 RESID 77 (Y): HA 4.835 4.835 4.604 0.231 RESID 77 (Y): CA 56.830 56.830 59.066 -2.236 RESID 77 (Y): CB 40.384 40.384 40.395 -0.011 RESID 77 (Y): H 8.357 8.357 8.485 -0.128 RESID 78 (I): N 124.613 124.613 125.494 -0.881 RESID 78 (I): HA 4.210 4.210 4.279 -0.069 RESID 78 (I): CA 59.941 59.941 60.587 -0.645 RESID 78 (I): CB 40.652 40.652 41.622 -0.970 RESID 78 (I): H 8.334 8.334 8.961 -0.627 RESID 79 (N): N 126.361 126.361 125.757 0.604 RESID 79 (N): HA 4.339 4.339 4.440 -0.101 RESID 79 (N): CA 53.937 53.937 53.662 0.275 RESID 79 (N): CB 36.887 36.887 37.816 -0.930 RESID 79 (N): H 9.444 9.444 9.171 0.273 RESID 80 (G): N 102.068 102.068 102.071 -0.003 RESID 80 (G): CA 45.663 45.663 45.603 0.060 RESID 80 (G): H 8.240 8.240 8.881 -0.641 RESID 81 (K): N 117.260 117.260 116.263 0.997 RESID 81 (K): HA 4.534 4.534 4.360 0.174 RESID 81 (K): CA 54.226 54.226 53.699 0.527 RESID 81 (K): CB 35.655 35.655 35.111 0.544 RESID 81 (K): H 7.046 7.046 7.412 -0.366 RESID 82 (I): N 122.347 122.347 120.269 2.078 RESID 82 (I): HA 4.091 4.091 3.368 0.723 RESID 82 (I): CA 62.621 62.621 62.176 0.445 RESID 82 (I): CB 37.833 37.833 37.736 0.097 RESID 82 (I): H 8.418 8.418 8.229 0.189 RESID 83 (D): N 128.498 128.498 126.873 1.625 RESID 83 (D): HA 4.808 4.808 4.678 0.130 RESID 83 (D): CA 51.619 51.619 53.002 -1.383 RESID 83 (D): CB 41.079 41.079 40.448 0.631 RESID 83 (D): H 8.028 8.028 8.206 -0.178 RESID 84 (W): N 121.807 121.807 124.020 -2.213 RESID 84 (W): HA 4.574 4.574 4.503 0.071 RESID 84 (W): CA 58.456 58.456 57.805 0.651 RESID 84 (W): CB 30.177 30.177 30.892 -0.715 RESID 84 (W): H 8.081 8.081 7.959 0.122 RESID 85 (N): N 113.227 113.227 115.364 -2.137 RESID 85 (N): HA 4.975 4.975 4.683 0.292 RESID 85 (N): CA 53.430 53.430 53.453 -0.023 RESID 85 (N): CB 40.162 40.162 38.848 1.314 RESID 85 (N): H 8.386 8.386 8.261 0.125 RESID 86 (D): N 118.821 118.821 122.635 -3.814 RESID 86 (D): HA 4.813 4.813 4.798 0.015 RESID 86 (D): CA 52.255 52.255 54.505 -2.250 RESID 86 (D): CB 37.613 37.613 40.314 -2.701 RESID 86 (D): H 7.405 7.405 8.165 -0.760 RESID 87 (L): N 127.177 127.177 122.338 4.839 RESID 87 (L): HA 4.055 4.055 4.344 -0.289 RESID 87 (L): CA 58.321 58.321 57.156 1.165 RESID 87 (L): CB 40.887 40.887 41.803 -0.916 RESID 87 (L): H 8.274 8.274 7.821 0.453 RESID 88 (E): N 114.132 114.132 120.594 -6.462 RESID 88 (E): HA 3.938 3.938 3.990 -0.052 RESID 88 (E): CA 59.437 59.437 59.473 -0.036 RESID 88 (E): CB 27.987 27.987 29.229 -1.242 RESID 88 (E): H 8.257 8.257 8.494 -0.237 RESID 89 (A): N 122.075 122.075 121.818 0.257 RESID 89 (A): HA 3.799 3.799 4.263 -0.464 RESID 89 (A): CA 54.703 54.703 54.674 0.029 RESID 89 (A): CB 17.635 17.635 18.020 -0.385 RESID 89 (A): H 7.418 7.418 7.889 -0.471 RESID 90 (F): N 116.551 116.551 119.226 -2.675 RESID 90 (F): HA 4.025 4.025 4.285 -0.260 RESID 90 (F): CA 64.150 64.150 59.310 4.840 RESID 90 (F): CB 38.965 38.965 38.884 0.081 RESID 90 (F): H 7.777 7.777 7.753 0.024 RESID 91 (W): N 119.390 119.390 120.401 -1.011 RESID 91 (W): HA 4.578 4.578 4.131 0.447 RESID 91 (W): CA 59.217 59.217 60.411 -1.194 RESID 91 (W): CB 29.802 29.802 29.529 0.273 RESID 91 (W): H 7.821 7.821 7.932 -0.111 RESID 92 (A): N 121.275 121.275 121.491 -0.216 RESID 92 (A): HA 4.124 4.124 4.272 -0.148 RESID 92 (A): CA 55.229 55.229 54.733 0.496 RESID 92 (A): CB 18.870 18.870 18.675 0.195 RESID 92 (A): H 8.242 8.242 8.044 0.198 RESID 93 (V): N 120.454 120.454 119.112 1.342 RESID 93 (V): HA 3.600 3.600 3.710 -0.110 RESID 93 (V): CA 66.424 66.424 66.256 0.168 RESID 93 (V): CB 30.676 30.676 32.124 -1.448 RESID 93 (V): H 8.259 8.259 7.557 0.702 RESID 94 (K): N 122.098 122.098 119.490 2.608 RESID 94 (K): HA 3.690 3.690 3.677 0.013 RESID 94 (K): CA 60.959 60.959 59.088 1.871 RESID 94 (K): CB 31.484 31.484 31.145 0.339 RESID 94 (K): H 8.382 8.382 7.741 0.641 RESID 95 (K): N 118.030 118.030 118.554 -0.524 RESID 95 (K): HA 3.958 3.958 4.425 -0.467 RESID 95 (K): CA 59.212 59.212 58.828 0.384 RESID 95 (K): CB 31.219 31.219 32.104 -0.885 RESID 95 (K): H 7.957 7.957 7.457 0.500 RESID 96 (A): N 124.359 124.359 122.055 2.304 RESID 96 (A): HA 4.229 4.229 4.232 -0.003 RESID 96 (A): CA 55.422 55.422 54.655 0.767 RESID 96 (A): CB 17.148 17.148 18.268 -1.120 RESID 96 (A): H 7.668 7.668 7.909 -0.241 RESID 97 (F): N 117.446 117.446 118.468 -1.022 RESID 97 (F): HA 3.883 3.883 4.140 -0.257 RESID 97 (F): CA 63.187 63.187 62.566 0.621 RESID 97 (F): CB 40.401 40.401 39.331 1.070 RESID 97 (F): H 8.369 8.369 7.895 0.474 RESID 98 (E): N 119.148 119.148 118.138 1.010 RESID 98 (E): HA 4.140 4.140 4.047 0.093 RESID 98 (E): CA 59.610 59.610 58.792 0.818 RESID 98 (E): CB 29.444 29.444 29.051 0.393 RESID 98 (E): H 8.821 8.821 8.059 0.762 RESID 99 (Q): N 120.727 120.727 119.153 1.574 RESID 99 (Q): HA 4.061 4.061 4.164 -0.103 RESID 99 (Q): CA 59.130 59.130 58.095 1.035 RESID 99 (Q): CB 27.524 27.524 28.850 -1.326 RESID 99 (Q): H 8.436 8.436 7.640 0.796 RESID 100 (A): N 122.603 122.603 122.513 0.090 RESID 100 (A): HA 3.886 3.886 4.103 -0.217 RESID 100 (A): CA 55.399 55.399 55.000 0.399 RESID 100 (A): CB 19.472 19.472 18.173 1.299 RESID 100 (A): H 8.433 8.433 8.341 0.092 RESID 101 (G): N 104.253 104.253 105.378 -1.125 RESID 101 (G): CA 47.843 47.843 46.651 1.192 RESID 101 (G): H 9.035 9.035 7.959 1.076 RESID 102 (K): N 121.912 121.912 121.576 0.336 RESID 102 (K): HA 4.116 4.116 4.017 0.099 RESID 102 (K): CA 59.314 59.314 59.488 -0.174 RESID 102 (K): CB 32.179 32.179 32.494 -0.315 RESID 102 (K): H 7.928 7.928 7.490 0.438 RESID 103 (E): N 119.382 119.382 118.559 0.823 RESID 103 (E): HA 3.989 3.989 4.163 -0.174 RESID 103 (E): CA 59.093 59.093 58.160 0.933 RESID 103 (E): CB 30.127 30.127 29.546 0.581 RESID 103 (E): H 8.406 8.406 7.644 0.762 RESID 104 (L): N 115.551 115.551 118.884 -3.333 RESID 104 (L): HA 4.360 4.360 4.079 0.281 RESID 104 (L): CA 55.185 55.185 55.877 -0.692 RESID 104 (L): CB 43.105 43.105 42.161 0.944 RESID 104 (L): H 7.999 7.999 8.357 -0.358 RESID 105 (G): N 110.561 110.561 104.671 5.890 RESID 105 (G): CA 46.480 46.480 45.346 1.134 RESID 105 (G): H 7.898 7.898 7.452 0.446 RESID 106 (I): N 121.745 121.745 122.132 -0.387 RESID 106 (I): HA 4.227 4.227 4.017 0.210 RESID 106 (I): CA 59.717 59.717 61.176 -1.459 RESID 106 (I): CB 41.096 41.096 38.861 2.235 RESID 106 (I): H 8.428 8.428 7.697 0.731 RESID 107 (K): N 127.736 127.736 126.787 0.949 RESID 107 (K): HA 4.275 4.275 4.143 0.132 RESID 107 (K): CA 57.224 57.224 57.256 -0.032 RESID 107 (K): CB 32.752 32.752 32.715 0.037 RESID 107 (K): H 8.489 8.489 8.549 -0.060 RESID 108 (L): N 122.881 122.881 123.564 -0.683 RESID 108 (L): HA 5.235 5.235 4.652 0.583 RESID 108 (L): CA 53.287 53.287 54.570 -1.283 RESID 108 (L): CB 47.016 47.016 44.340 2.676 RESID 108 (L): H 8.049 8.049 8.124 -0.075 RESID 109 (R): N 120.726 120.726 123.408 -2.682 RESID 109 (R): HA 4.438 4.438 4.078 0.360 RESID 109 (R): CA 55.193 55.193 55.132 0.061 RESID 109 (R): CB 33.519 33.519 34.964 -1.445 RESID 109 (R): H 8.736 8.736 7.879 0.857 RESID 110 (F): N 121.516 121.516 120.039 1.477 RESID 110 (F): HA 5.303 5.303 4.963 0.340 RESID 110 (F): CA 56.644 56.644 55.679 0.965 RESID 110 (F): CB 40.602 40.602 39.033 1.569 RESID 110 (F): H 8.707 8.707 8.176 0.531 RESID 111 (G): N 108.992 108.992 112.156 -3.164 RESID 111 (G): CA 45.604 45.604 45.160 0.444 RESID 111 (G): H 7.819 7.819 8.559 -0.740 RESID 112 (A): N 111.448 111.448 124.564 -13.116 RESID 112 (A): HA 3.858 3.858 4.249 -0.391 RESID 112 (A): CA 52.083 52.083 53.331 -1.248 RESID 112 (A): CB 18.655 18.655 19.157 -0.502 RESID 112 (A): H 7.945 7.945 8.349 -0.404 RESID 113 (D): N 106.770 106.770 119.060 -12.290 RESID 113 (D): HA 5.157 5.157 4.433 0.724 RESID 113 (D): CA 52.285 52.285 55.085 -2.800 RESID 113 (D): CB 41.465 41.465 40.340 1.125 RESID 113 (D): H 7.000 7.000 8.122 -1.122 RESID 114 (W): N 119.829 119.829 118.888 0.941 RESID 114 (W): HA 4.184 4.184 4.458 -0.274 RESID 114 (W): CA 61.455 61.455 59.017 2.438 RESID 114 (W): CB 26.427 26.427 29.529 -3.102 RESID 114 (W): H 7.589 7.589 7.591 -0.002 RESID 115 (N): N 117.900 117.900 117.358 0.542 RESID 115 (N): HA 4.548 4.548 4.560 -0.012 RESID 115 (N): CA 55.955 55.955 55.933 0.022 RESID 115 (N): CB 36.818 36.818 37.837 -1.019 RESID 115 (N): H 9.503 9.503 8.139 1.364 RESID 116 (A): N 123.758 123.758 121.377 2.381 RESID 116 (A): HA 4.181 4.181 4.281 -0.100 RESID 116 (A): CA 53.111 53.111 54.256 -1.145 RESID 116 (A): CB 16.596 16.596 18.281 -1.685 RESID 116 (A): H 8.079 8.079 8.052 0.027 RESID 117 (S): N 116.009 116.009 113.638 2.371 RESID 117 (S): HA 4.417 4.417 4.166 0.251 RESID 117 (S): CA 59.433 59.433 60.859 -1.426 RESID 117 (S): CB 65.026 65.026 63.442 1.584 RESID 117 (S): H 9.460 9.460 7.968 1.492 RESID 118 (G): N 115.031 115.031 111.902 3.129 RESID 118 (G): CA 45.197 45.197 45.703 -0.506 RESID 118 (G): H 10.733 10.733 7.971 2.762 RESID 119 (D): N 116.435 116.435 123.288 -6.853 RESID 119 (D): HA 4.590 4.590 4.678 -0.088 RESID 119 (D): CA 53.181 53.181 53.896 -0.715 RESID 119 (D): CB 43.864 43.864 41.700 2.164 RESID 119 (D): H 7.770 7.770 7.974 -0.204 RESID 120 (Y): N 120.253 120.253 121.851 -1.598 RESID 120 (Y): HA 6.088 6.088 4.601 1.487 RESID 120 (Y): CA 56.003 56.003 58.137 -2.134 RESID 120 (Y): CB 40.371 40.371 39.986 0.385 RESID 120 (Y): H 6.801 6.801 8.171 -1.370 RESID 121 (H): HA 4.537 4.537 4.711 -0.174 RESID 121 (H): CA 59.002 59.002 57.524 1.478 RESID 121 (H): CB 27.950 27.950 30.048 -2.098 RESID 122 (D): N 111.622 111.622 119.576 -7.954 RESID 122 (D): HA 4.815 4.815 4.537 0.278 RESID 122 (D): CA 51.612 51.612 54.712 -3.100 RESID 122 (D): CB 36.980 36.980 40.802 -3.822 RESID 122 (D): H 8.154 8.154 8.435 -0.281 RESID 124 (I): N 119.763 119.763 117.631 2.132 RESID 124 (I): HA 3.843 3.843 3.685 0.158 RESID 124 (I): CA 64.714 64.714 63.853 0.861 RESID 124 (I): CB 36.859 36.859 37.723 -0.864 RESID 124 (I): H 7.639 7.639 8.304 -0.665 RESID 125 (K): N 121.010 121.010 118.770 2.240 RESID 125 (K): HA 4.109 4.109 4.147 -0.038 RESID 125 (K): CA 59.241 59.241 57.675 1.565 RESID 125 (K): CB 31.985 31.985 31.632 0.353 RESID 125 (K): H 7.739 7.739 8.133 -0.394 RESID 126 (R): N 115.276 115.276 118.878 -3.602 RESID 126 (R): HA 4.338 4.338 4.154 0.184 RESID 126 (R): CA 57.189 57.189 56.776 0.412 RESID 126 (R): CB 31.015 31.015 30.434 0.581 RESID 126 (R): H 7.904 7.904 7.918 -0.014 RESID 127 (G): N 107.767 107.767 107.250 0.517 RESID 127 (G): CA 45.822 45.822 44.668 1.154 RESID 127 (G): H 7.912 7.912 7.759 0.153 RESID 128 (T): N 107.570 107.570 112.794 -5.224 RESID 128 (T): HA 4.252 4.252 4.450 -0.198 RESID 128 (T): CA 60.620 60.620 60.083 0.537 RESID 128 (T): CB 69.224 69.224 70.473 -1.249 RESID 128 (T): H 8.121 8.121 7.341 0.780 RESID 129 (Y): N 123.143 123.143 120.811 2.332 RESID 129 (Y): HA 4.173 4.173 4.718 -0.545 RESID 129 (Y): CA 61.448 61.448 57.491 3.957 RESID 129 (Y): CB 38.796 38.796 38.397 0.400 RESID 129 (Y): H 7.209 7.209 8.724 -1.515 RESID 130 (D): N 117.930 117.930 122.698 -4.768 RESID 130 (D): HA 4.641 4.641 4.299 0.342 RESID 130 (D): CA 53.440 53.440 57.401 -3.961 RESID 130 (D): CB 43.221 43.221 40.565 2.656 RESID 130 (D): H 8.216 8.216 7.656 0.560 RESID 132 (G): N 107.481 107.481 108.503 -1.022 RESID 132 (G): CA 44.013 44.013 44.123 -0.110 RESID 132 (G): H 8.304 8.304 7.117 1.187 RESID 133 (H): N 117.609 117.609 121.955 -4.346 RESID 133 (H): HA 5.430 5.430 4.478 0.952 RESID 133 (H): CA 57.155 57.155 57.242 -0.088 RESID 133 (H): CB 31.667 31.667 29.792 1.875 RESID 133 (H): H 6.942 6.942 7.309 -0.367 RESID 134 (V): N 133.201 133.201 121.412 11.789 RESID 134 (V): HA 4.254 4.254 4.743 -0.489 RESID 134 (V): CA 61.676 61.676 60.077 1.599 RESID 134 (V): CB 34.775 34.775 33.417 1.358 RESID 134 (V): H 9.127 9.127 8.119 1.008 RESID 135 (E): N 119.904 119.904 124.344 -4.440 RESID 135 (E): HA 5.458 5.458 4.766 0.692 RESID 135 (E): CA 52.126 52.126 53.531 -1.405 RESID 135 (E): CB 34.550 34.550 33.677 0.873 RESID 135 (E): H 8.501 8.501 7.997 0.504 RESID 136 (L): N 119.357 119.357 121.627 -2.270 RESID 136 (L): HA 4.432 4.432 4.501 -0.069 RESID 136 (L): CA 54.772 54.772 54.498 0.274 RESID 136 (L): CB 42.524 42.524 43.521 -0.997 RESID 136 (L): H 8.280 8.280 8.103 0.177 N HA C CA CB H RESID 4 (K): -3.738 0.386 ----- 0.754 1.025 1.011 RESID 5 (F): 3.237 0.423 ----- 1.103 1.186 0.692 RESID 6 (G): -3.762 ----- ----- -0.986 ----- 0.519 RESID 7 (K): -1.566 -0.101 ----- 0.528 0.134 0.109 RESID 8 (N): 3.252 -0.043 ----- 1.119 -0.975 0.680 RESID 9 (S): 0.687 0.074 ----- 1.197 -0.368 -0.084 RESID 10 (E): -0.074 0.002 ----- 0.074 -0.265 -0.047 RESID 11 (K): 0.763 -0.057 ----- 0.894 -0.355 0.450 RESID 12 (Q): -4.651 0.077 ----- -1.579 -0.001 -0.346 RESID 13 (L): 3.516 -0.364 ----- 0.725 2.112 0.544 RESID 14 (A): -3.287 -0.175 ----- -0.110 -0.815 0.101 RESID 15 (T): -6.099 0.020 ----- 0.836 0.676 -0.030 RESID 16 (V): -10.354 0.980 ----- -3.297 0.140 -0.174 RESID 17 (K): -7.608 -0.176 ----- -1.971 1.558 0.157 RESID 18 (P): ----- -0.372 ----- 2.746 -0.062 ----- RESID 19 (E): -0.244 -0.414 ----- 4.458 -0.102 0.982 RESID 20 (L): -0.722 0.298 ----- -1.856 1.163 -0.703 RESID 21 (Q): -0.163 -0.140 ----- 1.432 0.286 -0.696 RESID 22 (K): -3.463 -0.020 ----- 0.261 0.509 -0.055 RESID 23 (V): -1.077 0.026 ----- 0.320 0.672 0.170 RESID 24 (A): -0.134 0.487 ----- 0.121 -0.281 0.846 RESID 25 (R): -4.969 -0.097 ----- 0.970 -1.108 -0.251 RESID 26 (R): 0.819 0.216 ----- -2.012 -1.185 -0.392 RESID 27 (A): -0.513 -0.298 ----- 0.270 -1.949 0.490 RESID 28 (L): -1.045 -0.141 ----- -0.847 -1.721 -0.352 RESID 29 (E): -2.569 -0.123 ----- 0.432 -0.599 -0.499 RESID 30 (L): -1.959 0.254 ----- -1.465 2.032 -0.793 RESID 31 (S): 1.733 0.295 ----- -1.586 1.266 -0.130 RESID 32 (P): ----- 0.359 ----- -0.643 -0.378 ----- RESID 33 (Y): -3.534 -0.002 ----- 0.792 2.595 0.550 RESID 34 (D): 4.165 -1.104 ----- -3.811 -4.329 -0.299 RESID 35 (F): 1.681 -0.395 ----- -0.746 -2.390 -0.909 RESID 36 (T): -3.503 0.240 ----- -0.615 1.360 0.088 RESID 37 (I): -3.611 0.358 ----- -3.602 -3.329 -0.518 RESID 38 (V): -2.062 -0.220 ----- -0.463 -0.438 -0.121 RESID 39 (Q): -1.990 -0.172 ----- 0.927 1.053 -0.533 RESID 40 (G): 4.552 ----- ----- 0.161 ----- -0.024 RESID 41 (I): 10.842 0.102 ----- 2.598 -2.621 0.656 RESID 42 (R): -3.541 0.148 ----- -1.309 1.232 -1.061 RESID 43 (T): -0.832 -0.061 ----- 0.379 0.469 0.489 RESID 44 (V): 4.387 -0.247 ----- 0.054 1.360 0.230 RESID 45 (A): 3.500 -0.130 ----- -0.047 -0.844 0.384 RESID 46 (Q): -1.250 0.133 ----- -1.943 0.618 -0.333 RESID 47 (S): 1.645 0.177 ----- -1.947 1.221 0.140 RESID 48 (A): -0.053 0.135 ----- -1.288 0.119 -0.108 RESID 49 (Q): 1.775 0.068 ----- -0.439 0.635 0.217 RESID 50 (N): -1.284 0.165 ----- -2.215 -0.282 0.144 RESID 51 (I): 3.137 -0.119 ----- -0.573 2.388 0.562 RESID 52 (A): 2.683 0.259 ----- -1.434 0.050 0.275 RESID 53 (N): -0.584 0.028 ----- -0.832 -0.480 0.364 RESID 54 (G): 1.464 ----- ----- 0.877 ----- 0.387 RESID 55 (T): -0.677 -0.426 ----- 1.025 -0.538 0.565 RESID 56 (S): -3.463 0.170 ----- -0.937 0.746 -0.595 RESID 57 (F): 0.874 0.272 ----- -1.747 0.332 0.216 RESID 58 (L): 2.708 -0.299 ----- 1.213 1.737 -0.108 RESID 59 (K): 0.670 0.171 ----- -0.597 -0.168 0.733 RESID 60 (D): 0.465 0.418 ----- -0.591 1.257 -0.525 RESID 61 (P): ----- -0.126 ----- 0.191 -0.745 ----- RESID 62 (S): -1.871 -0.187 ----- 1.278 -0.170 0.165 RESID 63 (K): 0.600 0.069 ----- -1.261 -3.126 0.079 RESID 65 (K): 6.027 -0.391 ----- 4.840 -0.978 -0.441 RESID 66 (H): 0.418 0.087 ----- -0.903 -0.769 0.149 RESID 67 (I): 4.033 0.363 ----- 0.481 0.181 -0.583 RESID 68 (T): -4.030 -0.034 ----- 0.006 -1.538 -0.411 RESID 69 (G): -3.632 ----- ----- 0.276 ----- -0.727 RESID 70 (D): -5.005 -0.031 ----- 0.964 3.925 -0.683 RESID 71 (A): 0.535 0.239 ----- -0.002 0.477 0.146 RESID 72 (I): -2.353 0.649 ----- -1.671 1.605 -0.357 RESID 73 (D): -3.276 0.619 ----- -1.197 -2.639 -0.545 RESID 74 (F): 1.635 0.592 ----- -1.190 1.260 0.321 RESID 75 (A): -2.327 0.093 ----- 1.061 -0.105 -0.801 RESID 76 (P): ----- -0.324 ----- -0.590 0.875 ----- RESID 77 (Y): 0.036 0.231 ----- -2.236 -0.011 -0.128 RESID 78 (I): -0.881 -0.069 ----- -0.645 -0.970 -0.627 RESID 79 (N): 0.604 -0.101 ----- 0.275 -0.930 0.273 RESID 80 (G): -0.003 ----- ----- 0.060 ----- -0.641 RESID 81 (K): 0.997 0.174 ----- 0.527 0.544 -0.366 RESID 82 (I): 2.078 0.723 ----- 0.445 0.097 0.189 RESID 83 (D): 1.625 0.130 ----- -1.383 0.631 -0.178 RESID 84 (W): -2.213 0.071 ----- 0.651 -0.715 0.122 RESID 85 (N): -2.137 0.292 ----- -0.023 1.314 0.125 RESID 86 (D): -3.814 0.015 ----- -2.250 -2.701 -0.760 RESID 87 (L): 4.839 -0.289 ----- 1.165 -0.916 0.453 RESID 88 (E): -6.462 -0.052 ----- -0.036 -1.242 -0.237 RESID 89 (A): 0.257 -0.464 ----- 0.029 -0.385 -0.471 RESID 90 (F): -2.675 -0.260 ----- 4.840 0.081 0.024 RESID 91 (W): -1.011 0.447 ----- -1.194 0.273 -0.111 RESID 92 (A): -0.216 -0.148 ----- 0.496 0.195 0.198 RESID 93 (V): 1.342 -0.110 ----- 0.168 -1.448 0.702 RESID 94 (K): 2.608 0.013 ----- 1.871 0.339 0.641 RESID 95 (K): -0.524 -0.467 ----- 0.384 -0.885 0.500 RESID 96 (A): 2.304 -0.003 ----- 0.767 -1.120 -0.241 RESID 97 (F): -1.022 -0.257 ----- 0.621 1.070 0.474 RESID 98 (E): 1.010 0.093 ----- 0.818 0.393 0.762 RESID 99 (Q): 1.574 -0.103 ----- 1.035 -1.326 0.796 RESID 100 (A): 0.090 -0.217 ----- 0.399 1.299 0.092 RESID 101 (G): -1.125 ----- ----- 1.192 ----- 1.076 RESID 102 (K): 0.336 0.099 ----- -0.174 -0.315 0.438 RESID 103 (E): 0.823 -0.174 ----- 0.933 0.581 0.762 RESID 104 (L): -3.333 0.281 ----- -0.692 0.944 -0.358 RESID 105 (G): 5.890 ----- ----- 1.134 ----- 0.446 RESID 106 (I): -0.387 0.210 ----- -1.459 2.235 0.731 RESID 107 (K): 0.949 0.132 ----- -0.032 0.037 -0.060 RESID 108 (L): -0.683 0.583 ----- -1.283 2.676 -0.075 RESID 109 (R): -2.682 0.360 ----- 0.061 -1.445 0.857 RESID 110 (F): 1.477 0.340 ----- 0.965 1.569 0.531 RESID 111 (G): -3.164 ----- ----- 0.444 ----- -0.740 RESID 112 (A): -13.116 -0.391 ----- -1.248 -0.502 -0.404 RESID 113 (D): -12.290 0.724 ----- -2.800 1.125 -1.122 RESID 114 (W): 0.941 -0.274 ----- 2.438 -3.102 -0.002 RESID 115 (N): 0.542 -0.012 ----- 0.022 -1.019 1.364 RESID 116 (A): 2.381 -0.100 ----- -1.145 -1.685 0.027 RESID 117 (S): 2.371 0.251 ----- -1.426 1.584 1.492 RESID 118 (G): 3.129 ----- ----- -0.506 ----- 2.762 RESID 119 (D): -6.853 -0.088 ----- -0.715 2.164 -0.204 RESID 120 (Y): -1.598 1.487 ----- -2.134 0.385 -1.370 RESID 121 (H): ----- -0.174 ----- 1.478 -2.098 ----- RESID 122 (D): -7.954 0.278 ----- -3.100 -3.822 -0.281 RESID 124 (I): 2.132 0.158 ----- 0.861 -0.864 -0.665 RESID 125 (K): 2.240 -0.038 ----- 1.565 0.353 -0.394 RESID 126 (R): -3.602 0.184 ----- 0.412 0.581 -0.014 RESID 127 (G): 0.517 ----- ----- 1.154 ----- 0.153 RESID 128 (T): -5.224 -0.198 ----- 0.537 -1.249 0.780 RESID 129 (Y): 2.332 -0.545 ----- 3.957 0.400 -1.515 RESID 130 (D): -4.768 0.342 ----- -3.961 2.656 0.560 RESID 132 (G): -1.022 ----- ----- -0.110 ----- 1.187 RESID 133 (H): -4.346 0.952 ----- -0.088 1.875 -0.367 RESID 134 (V): 11.789 -0.489 ----- 1.599 1.358 1.008 RESID 135 (E): -4.440 0.692 ----- -1.405 0.873 0.504 RESID 136 (L): -2.270 -0.069 ----- 0.274 -0.997 0.177 DATA CS_STAT_INFO N RMS: 3.696 ppm Count: 126 Average Difference: 0.651 +/- 3.653 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 140 Average Difference: -0.076 +/- 0.356 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.530 ppm Count: 131 Average Difference: 0.089 +/- 1.533 ppm DATA CS_STAT_INFO CB RMS: 1.421 ppm Count: 120 Average Difference: -0.008 +/- 1.427 ppm DATA CS_STAT_INFO HN RMS: 0.613 ppm Count: 126 Average Difference: -0.065 +/- 0.612 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (F): N 121.785 121.785 122.588 -0.803 RESID 3 (F): HA 4.792 4.792 4.129 0.663 RESID 3 (F): CA 56.407 56.407 58.941 -2.534 RESID 3 (F): CB 40.111 40.111 39.428 0.683 RESID 3 (F): H 8.534 8.534 7.869 0.665 RESID 4 (K): N 119.409 119.409 124.103 -4.694 RESID 4 (K): HA 4.452 4.452 4.082 0.370 RESID 4 (K): CA 54.774 54.774 53.946 0.828 RESID 4 (K): CB 35.710 35.710 34.828 0.882 RESID 4 (K): H 8.367 8.367 7.521 0.846 RESID 5 (F): N 124.495 124.495 120.896 3.599 RESID 5 (F): HA 4.873 4.873 4.461 0.412 RESID 5 (F): CA 58.636 58.636 57.512 1.124 RESID 5 (F): CB 39.217 39.217 38.044 1.173 RESID 5 (F): H 8.603 8.603 7.881 0.722 RESID 6 (G): N 108.622 108.622 112.074 -3.452 RESID 6 (G): CA 43.819 43.819 44.660 -0.841 RESID 6 (G): H 8.559 8.559 8.184 0.375 RESID 7 (K): N 119.341 119.341 121.116 -1.775 RESID 7 (K): HA 3.958 3.958 3.974 -0.016 RESID 7 (K): CA 60.087 60.087 59.803 0.284 RESID 7 (K): CB 32.399 32.399 32.459 -0.060 RESID 7 (K): H 8.692 8.692 8.698 -0.006 RESID 8 (N): N 118.555 118.555 115.439 3.116 RESID 8 (N): HA 4.551 4.551 4.622 -0.071 RESID 8 (N): CA 56.776 56.776 55.672 1.104 RESID 8 (N): CB 36.961 36.961 37.791 -0.830 RESID 8 (N): H 9.185 9.185 8.519 0.666 RESID 9 (S): N 118.632 118.632 117.650 0.982 RESID 9 (S): HA 4.283 4.283 4.114 0.169 RESID 9 (S): CA 62.790 62.790 61.730 1.060 RESID 9 (S): CB 62.790 62.790 62.478 0.312 RESID 9 (S): H 8.076 8.076 7.905 0.171 RESID 10 (E): N 120.882 120.882 120.797 0.085 RESID 10 (E): HA 3.977 3.977 4.032 -0.055 RESID 10 (E): CA 59.409 59.409 59.157 0.252 RESID 10 (E): CB 28.556 28.556 29.289 -0.733 RESID 10 (E): H 8.351 8.351 8.517 -0.166 RESID 11 (K): N 120.030 120.030 118.444 1.586 RESID 11 (K): HA 4.056 4.056 4.144 -0.088 RESID 11 (K): CA 59.477 59.477 58.442 1.035 RESID 11 (K): CB 32.032 32.032 31.776 0.256 RESID 11 (K): H 7.937 7.937 7.542 0.395 RESID 12 (Q): N 114.749 114.749 119.411 -4.662 RESID 12 (Q): HA 4.147 4.147 4.125 0.022 RESID 12 (Q): CA 57.373 57.373 58.623 -1.250 RESID 12 (Q): CB 28.511 28.511 28.936 -0.425 RESID 12 (Q): H 7.562 7.562 7.920 -0.358 RESID 13 (L): N 121.751 121.751 118.634 3.117 RESID 13 (L): HA 3.880 3.880 4.252 -0.372 RESID 13 (L): CA 57.080 57.080 56.338 0.742 RESID 13 (L): CB 42.413 42.413 40.529 1.884 RESID 13 (L): H 8.725 8.725 8.189 0.536 RESID 14 (A): N 116.323 116.323 119.887 -3.564 RESID 14 (A): HA 4.070 4.070 4.252 -0.182 RESID 14 (A): CA 53.706 53.706 53.829 -0.123 RESID 14 (A): CB 18.020 18.020 18.920 -0.900 RESID 14 (A): H 7.574 7.574 7.537 0.037 RESID 15 (T): N 104.034 104.034 109.529 -5.495 RESID 15 (T): HA 4.431 4.431 4.391 0.040 RESID 15 (T): CA 62.381 62.381 61.534 0.847 RESID 15 (T): CB 70.327 70.327 69.567 0.760 RESID 15 (T): H 7.326 7.326 7.243 0.083 RESID 16 (V): N 112.438 112.438 122.092 -9.654 RESID 16 (V): HA 4.922 4.922 3.919 1.003 RESID 16 (V): CA 59.661 59.661 62.698 -3.037 RESID 16 (V): CB 32.989 32.989 32.656 0.333 RESID 16 (V): H 7.164 7.164 7.322 -0.158 RESID 17 (K): N 120.729 120.729 129.012 -8.283 RESID 17 (K): HA 4.230 4.230 4.369 -0.139 RESID 17 (K): CA 55.486 55.486 57.915 -2.429 RESID 17 (K): CB 32.079 32.079 31.073 1.006 RESID 17 (K): H 8.907 8.907 8.724 0.183 RESID 18 (P): HA 4.130 4.130 4.476 -0.346 RESID 18 (P): CA 65.813 65.813 62.992 2.821 RESID 18 (P): CB 31.864 31.864 32.064 -0.200 RESID 19 (E): N 117.608 117.608 117.937 -0.329 RESID 19 (E): HA 4.011 4.011 4.423 -0.412 RESID 19 (E): CA 61.031 61.031 56.491 4.540 RESID 19 (E): CB 29.117 29.117 29.168 -0.051 RESID 19 (E): H 9.714 9.714 8.691 1.023 RESID 20 (L): N 117.938 117.938 118.664 -0.726 RESID 20 (L): HA 4.258 4.258 3.970 0.288 RESID 20 (L): CA 56.261 56.261 58.219 -1.958 RESID 20 (L): CB 41.894 41.894 40.836 1.058 RESID 20 (L): H 7.188 7.188 7.870 -0.682 RESID 21 (Q): N 118.367 118.367 118.523 -0.156 RESID 21 (Q): HA 3.831 3.831 3.941 -0.110 RESID 21 (Q): CA 60.100 60.100 58.651 1.449 RESID 21 (Q): CB 27.745 27.745 27.391 0.354 RESID 21 (Q): H 7.805 7.805 8.541 -0.736 RESID 22 (K): N 116.715 116.715 119.894 -3.179 RESID 22 (K): HA 3.962 3.962 3.946 0.016 RESID 22 (K): CA 59.816 59.816 59.452 0.364 RESID 22 (K): CB 32.520 32.520 32.019 0.501 RESID 22 (K): H 8.143 8.143 7.845 0.298 RESID 23 (V): N 118.397 118.397 119.278 -0.881 RESID 23 (V): HA 3.591 3.591 3.504 0.087 RESID 23 (V): CA 66.313 66.313 66.201 0.113 RESID 23 (V): CB 31.529 31.529 31.199 0.330 RESID 23 (V): H 7.715 7.715 7.531 0.184 RESID 24 (A): N 121.929 121.929 121.844 0.085 RESID 24 (A): HA 4.024 4.024 3.493 0.531 RESID 24 (A): CA 55.444 55.444 55.317 0.127 RESID 24 (A): CB 18.086 18.086 18.329 -0.243 RESID 24 (A): H 8.307 8.307 7.335 0.972 RESID 25 (R): N 114.491 114.491 119.174 -4.683 RESID 25 (R): HA 4.114 4.114 4.161 -0.047 RESID 25 (R): CA 60.717 60.717 59.721 0.996 RESID 25 (R): CB 29.257 29.257 30.446 -1.189 RESID 25 (R): H 8.224 8.224 8.231 -0.007 RESID 26 (R): N 119.944 119.944 118.494 1.450 RESID 26 (R): HA 4.223 4.223 4.003 0.220 RESID 26 (R): CA 57.097 57.097 59.155 -2.058 RESID 26 (R): CB 28.888 28.888 30.094 -1.206 RESID 26 (R): H 7.703 7.703 8.130 -0.427 RESID 27 (A): N 122.041 122.041 123.058 -1.017 RESID 27 (A): HA 3.611 3.611 3.962 -0.351 RESID 27 (A): CA 55.249 55.249 55.007 0.242 RESID 27 (A): CB 15.829 15.829 17.792 -1.963 RESID 27 (A): H 8.754 8.754 8.317 0.437 RESID 28 (L): N 117.421 117.421 118.212 -0.791 RESID 28 (L): HA 4.053 4.053 4.109 -0.056 RESID 28 (L): CA 57.757 57.757 58.327 -0.570 RESID 28 (L): CB 40.351 40.351 41.993 -1.642 RESID 28 (L): H 7.657 7.657 8.011 -0.354 RESID 29 (E): N 114.911 114.911 117.707 -2.796 RESID 29 (E): HA 4.023 4.023 4.132 -0.109 RESID 29 (E): CA 58.489 58.489 58.030 0.459 RESID 29 (E): CB 29.540 29.540 30.095 -0.555 RESID 29 (E): H 7.039 7.039 7.448 -0.409 RESID 30 (L): N 117.166 117.166 119.143 -1.977 RESID 30 (L): HA 4.281 4.281 3.996 0.285 RESID 30 (L): CA 55.266 55.266 56.859 -1.593 RESID 30 (L): CB 44.403 44.403 42.222 2.181 RESID 30 (L): H 7.353 7.353 8.058 -0.705 RESID 31 (S): N 116.260 116.260 114.544 1.716 RESID 31 (S): HA 4.557 4.557 4.255 0.302 RESID 31 (S): CA 55.723 55.723 57.273 -1.550 RESID 31 (S): CB 65.560 65.560 64.242 1.318 RESID 31 (S): H 7.742 7.742 7.876 -0.134 RESID 32 (P): HA 4.609 4.609 4.265 0.344 RESID 32 (P): CA 63.483 63.483 64.073 -0.590 RESID 32 (P): CB 31.236 31.236 31.582 -0.346 RESID 33 (Y): N 114.714 114.714 118.824 -4.110 RESID 33 (Y): HA 4.710 4.710 4.688 0.022 RESID 33 (Y): CA 56.742 56.742 54.608 2.134 RESID 33 (Y): CB 41.506 41.506 39.041 2.465 RESID 33 (Y): H 7.727 7.727 7.163 0.564 RESID 34 (D): N 125.197 125.197 119.922 5.275 RESID 34 (D): HA 3.524 3.524 4.541 -1.017 RESID 34 (D): CA 52.353 52.353 54.608 -2.255 RESID 34 (D): CB 37.720 37.720 41.744 -4.024 RESID 34 (D): H 8.630 8.630 8.844 -0.214 RESID 35 (F): N 115.803 115.803 112.867 2.936 RESID 35 (F): HA 5.131 5.131 5.499 -0.368 RESID 35 (F): CA 55.839 55.839 56.305 -0.466 RESID 35 (F): CB 40.751 40.751 42.736 -1.985 RESID 35 (F): H 7.250 7.250 8.091 -0.841 RESID 36 (T): N 113.338 113.338 117.199 -3.861 RESID 36 (T): HA 4.769 4.769 4.557 0.212 RESID 36 (T): CA 58.833 58.833 59.823 -0.990 RESID 36 (T): CB 71.387 71.387 70.094 1.293 RESID 36 (T): H 9.026 9.026 8.937 0.089 RESID 37 (I): N 124.219 124.219 127.578 -3.359 RESID 37 (I): HA 4.676 4.676 4.286 0.390 RESID 37 (I): CA 58.395 58.395 62.276 -3.881 RESID 37 (I): CB 34.649 34.649 37.904 -3.256 RESID 37 (I): H 8.476 8.476 9.100 -0.624 RESID 38 (V): N 124.271 124.271 126.276 -2.005 RESID 38 (V): HA 3.981 3.981 4.215 -0.234 RESID 38 (V): CA 63.144 63.144 63.683 -0.539 RESID 38 (V): CB 32.658 32.658 33.138 -0.480 RESID 38 (V): H 8.640 8.640 8.787 -0.147 RESID 39 (Q): N 115.210 115.210 116.222 -1.012 RESID 39 (Q): HA 4.378 4.378 4.964 -0.586 RESID 39 (Q): CA 56.197 56.197 55.066 1.131 RESID 39 (Q): CB 33.463 33.463 32.880 0.583 RESID 39 (Q): H 7.305 7.305 7.792 -0.487 RESID 40 (G): N 116.022 116.022 110.033 5.989 RESID 40 (G): CA 45.347 45.347 45.634 -0.287 RESID 40 (G): H 8.851 8.851 8.550 0.301 RESID 41 (I): N 132.358 132.358 121.030 11.328 RESID 41 (I): HA 4.715 4.715 4.465 0.250 RESID 41 (I): CA 61.575 61.575 59.154 2.421 RESID 41 (I): CB 38.774 38.774 41.380 -2.606 RESID 41 (I): H 8.776 8.776 8.038 0.738 RESID 42 (R): N 123.358 123.358 128.744 -5.386 RESID 42 (R): HA 4.725 4.725 4.603 0.122 RESID 42 (R): CA 54.576 54.576 55.076 -0.500 RESID 42 (R): CB 33.425 33.425 30.254 3.171 RESID 42 (R): H 7.154 7.154 8.365 -1.211 RESID 43 (T): N 115.494 115.494 118.544 -3.050 RESID 43 (T): HA 4.539 4.539 4.390 0.149 RESID 43 (T): CA 61.022 61.022 61.063 -0.041 RESID 43 (T): CB 70.577 70.577 69.467 1.110 RESID 43 (T): H 8.519 8.519 8.432 0.087 RESID 44 (V): N 121.526 121.526 114.779 6.747 RESID 44 (V): HA 3.956 3.956 4.162 -0.206 RESID 44 (V): CA 63.977 63.977 64.138 -0.161 RESID 44 (V): CB 32.313 32.313 31.613 0.700 RESID 44 (V): H 8.516 8.516 8.235 0.281 RESID 45 (A): N 125.457 125.457 122.392 3.065 RESID 45 (A): HA 4.260 4.260 4.376 -0.116 RESID 45 (A): CA 53.278 53.278 53.342 -0.064 RESID 45 (A): CB 18.641 18.641 19.342 -0.701 RESID 45 (A): H 8.311 8.311 7.897 0.414 RESID 46 (Q): N 118.271 118.271 119.710 -1.439 RESID 46 (Q): HA 4.232 4.232 4.165 0.067 RESID 46 (Q): CA 56.717 56.717 58.767 -2.050 RESID 46 (Q): CB 28.901 28.901 28.451 0.450 RESID 46 (Q): H 8.109 8.109 8.467 -0.358 RESID 47 (S): N 116.127 116.127 114.810 1.317 RESID 47 (S): HA 4.361 4.361 4.128 0.233 RESID 47 (S): CA 59.082 59.082 61.155 -2.073 RESID 47 (S): CB 64.009 64.009 62.611 1.398 RESID 47 (S): H 8.199 8.199 7.919 0.280 RESID 48 (A): N 124.628 124.628 123.502 1.126 RESID 48 (A): HA 4.253 4.253 4.101 0.152 RESID 48 (A): CA 53.325 53.325 54.160 -0.835 RESID 48 (A): CB 18.552 18.552 18.899 -0.347 RESID 48 (A): H 8.315 8.315 8.257 0.058 RESID 49 (Q): N 119.160 119.160 118.304 0.856 RESID 49 (Q): HA 4.232 4.232 4.080 0.152 RESID 49 (Q): CA 56.850 56.850 58.001 -1.151 RESID 49 (Q): CB 28.992 28.992 28.263 0.729 RESID 49 (Q): H 8.153 8.153 7.942 0.211 RESID 50 (N): N 119.112 119.112 119.833 -0.721 RESID 50 (N): HA 4.660 4.660 4.499 0.161 RESID 50 (N): CA 53.572 53.572 56.192 -2.620 RESID 50 (N): CB 38.376 38.376 38.799 -0.423 RESID 50 (N): H 8.205 8.205 8.070 0.135 RESID 51 (I): N 120.639 120.639 115.223 5.416 RESID 51 (I): HA 4.095 4.095 4.385 -0.290 RESID 51 (I): CA 61.954 61.954 59.044 2.910 RESID 51 (I): CB 38.414 38.414 35.846 2.568 RESID 51 (I): H 7.939 7.939 7.344 0.595 RESID 52 (A): N 126.459 126.459 124.156 2.303 RESID 52 (A): HA 4.246 4.246 3.960 0.286 RESID 52 (A): CA 53.189 53.189 54.587 -1.398 RESID 52 (A): CB 18.453 18.453 18.480 -0.027 RESID 52 (A): H 8.251 8.251 8.030 0.221 RESID 53 (N): N 116.801 116.801 116.334 0.467 RESID 53 (N): HA 4.648 4.648 4.497 0.151 RESID 53 (N): CA 53.425 53.425 55.350 -1.925 RESID 53 (N): CB 38.600 38.600 38.909 -0.309 RESID 53 (N): H 8.230 8.230 8.359 -0.129 RESID 54 (G): N 108.549 108.549 105.420 3.129 RESID 54 (G): CA 45.746 45.746 44.988 0.758 RESID 54 (G): H 8.191 8.191 7.615 0.576 RESID 55 (T): N 112.528 112.528 119.166 -6.638 RESID 55 (T): HA 4.282 4.282 4.245 0.037 RESID 55 (T): CA 62.118 62.118 62.824 -0.706 RESID 55 (T): CB 69.796 69.796 69.163 0.633 RESID 55 (T): H 8.003 8.003 8.065 -0.062 RESID 56 (S): N 116.986 116.986 122.290 -5.304 RESID 56 (S): HA 4.362 4.362 4.417 -0.055 RESID 56 (S): CA 58.454 58.454 59.228 -0.774 RESID 56 (S): CB 63.762 63.762 63.906 -0.144 RESID 56 (S): H 8.043 8.043 8.174 -0.131 RESID 57 (F): N 121.981 121.981 123.033 -1.052 RESID 57 (F): HA 4.579 4.579 4.330 0.249 RESID 57 (F): CA 57.929 57.929 60.313 -2.384 RESID 57 (F): CB 39.068 39.068 39.004 0.064 RESID 57 (F): H 8.120 8.120 8.407 -0.287 RESID 58 (L): N 121.621 121.621 117.215 4.406 RESID 58 (L): HA 4.174 4.174 4.436 -0.262 RESID 58 (L): CA 55.350 55.350 54.095 1.255 RESID 58 (L): CB 42.340 42.340 40.144 2.196 RESID 58 (L): H 7.806 7.806 7.493 0.313 RESID 59 (K): N 120.388 120.388 120.370 0.018 RESID 59 (K): HA 4.230 4.230 4.338 -0.108 RESID 59 (K): CA 55.823 55.823 56.606 -0.783 RESID 59 (K): CB 32.616 32.616 33.059 -0.443 RESID 59 (K): H 8.068 8.068 7.463 0.605 RESID 60 (D): N 121.094 121.094 120.255 0.839 RESID 60 (D): HA 4.828 4.828 4.705 0.123 RESID 60 (D): CA 53.698 53.698 52.907 0.791 RESID 60 (D): CB 41.652 41.652 39.489 2.163 RESID 60 (D): H 7.959 7.959 8.621 -0.662 RESID 61 (P): HA 4.388 4.388 4.558 -0.170 RESID 61 (P): CA 63.263 63.263 62.970 0.293 RESID 61 (P): CB 31.697 31.697 29.726 1.971 RESID 62 (S): N 115.353 115.353 115.376 -0.023 RESID 62 (S): HA 4.365 4.365 4.610 -0.245 RESID 62 (S): CA 59.258 59.258 57.364 1.894 RESID 62 (S): CB 63.634 63.634 64.033 -0.399 RESID 62 (S): H 8.420 8.420 8.369 0.051 RESID 63 (K): N 122.360 122.360 120.806 1.554 RESID 63 (K): HA 4.266 4.266 4.217 0.049 RESID 63 (K): CA 56.628 56.628 58.063 -1.435 RESID 63 (K): CB 29.327 29.327 32.571 -3.244 RESID 63 (K): H 8.405 8.405 8.410 -0.005 RESID 65 (K): N 125.418 125.418 119.673 5.745 RESID 65 (K): HA 4.146 4.146 4.572 -0.426 RESID 65 (K): CA 63.350 63.350 55.622 7.728 RESID 65 (K): CB 31.891 31.891 32.866 -0.975 RESID 65 (K): H 8.369 8.369 8.878 -0.509 RESID 66 (H): N 121.236 121.236 119.451 1.785 RESID 66 (H): HA 4.545 4.545 4.417 0.128 RESID 66 (H): CA 59.256 59.256 59.688 -0.432 RESID 66 (H): CB 28.619 28.619 29.688 -1.069 RESID 66 (H): H 8.758 8.758 8.554 0.204 RESID 67 (I): N 120.137 120.137 116.049 4.088 RESID 67 (I): HA 4.372 4.372 3.973 0.399 RESID 67 (I): CA 63.961 63.961 62.848 1.113 RESID 67 (I): CB 37.935 37.935 36.604 1.331 RESID 67 (I): H 7.849 7.849 8.309 -0.460 RESID 68 (T): N 104.067 104.067 107.640 -3.573 RESID 68 (T): HA 4.397 4.397 4.410 -0.013 RESID 68 (T): CA 61.343 61.343 61.784 -0.441 RESID 68 (T): CB 68.473 68.473 69.374 -0.901 RESID 68 (T): H 7.168 7.168 7.638 -0.470 RESID 69 (G): N 107.308 107.308 109.776 -2.468 RESID 69 (G): CA 46.665 46.665 46.361 0.304 RESID 69 (G): H 7.169 7.169 7.788 -0.619 RESID 70 (D): N 114.629 114.629 119.806 -5.177 RESID 70 (D): HA 4.734 4.734 4.724 0.010 RESID 70 (D): CA 54.627 54.627 54.050 0.577 RESID 70 (D): CB 44.451 44.451 40.781 3.671 RESID 70 (D): H 7.644 7.644 7.776 -0.132 RESID 71 (A): N 118.917 118.917 118.520 0.397 RESID 71 (A): HA 5.062 5.062 5.046 0.016 RESID 71 (A): CA 51.498 51.498 51.192 0.306 RESID 71 (A): CB 21.994 21.994 21.984 0.010 RESID 71 (A): H 7.529 7.529 7.395 0.134 RESID 72 (I): N 110.818 110.818 113.510 -2.692 RESID 72 (I): HA 5.249 5.249 4.514 0.735 RESID 72 (I): CA 58.821 58.821 60.381 -1.560 RESID 72 (I): CB 43.709 43.709 42.080 1.629 RESID 72 (I): H 8.449 8.449 8.810 -0.361 RESID 73 (D): N 117.790 117.790 120.966 -3.176 RESID 73 (D): HA 6.094 6.094 5.430 0.664 RESID 73 (D): CA 52.090 52.090 53.340 -1.250 RESID 73 (D): CB 42.655 42.655 45.309 -2.654 RESID 73 (D): H 8.442 8.442 8.938 -0.496 RESID 74 (F): N 122.479 122.479 121.979 0.500 RESID 74 (F): HA 6.173 6.173 5.442 0.731 RESID 74 (F): CA 54.775 54.775 55.711 -0.936 RESID 74 (F): CB 44.115 44.115 42.431 1.684 RESID 74 (F): H 9.463 9.463 8.047 1.416 RESID 75 (A): N 118.862 118.862 121.442 -2.580 RESID 75 (A): HA 4.453 4.453 4.311 0.142 RESID 75 (A): CA 50.134 50.134 48.893 1.241 RESID 75 (A): CB 21.020 21.020 21.385 -0.365 RESID 75 (A): H 8.575 8.575 9.065 -0.490 RESID 76 (P): HA 4.466 4.466 4.800 -0.334 RESID 76 (P): CA 62.353 62.353 62.957 -0.604 RESID 76 (P): CB 32.135 32.135 31.381 0.753 RESID 77 (Y): N 126.211 126.211 126.274 -0.063 RESID 77 (Y): HA 4.835 4.835 4.576 0.259 RESID 77 (Y): CA 56.830 56.830 59.231 -2.401 RESID 77 (Y): CB 40.384 40.384 40.241 0.143 RESID 77 (Y): H 8.357 8.357 8.478 -0.121 RESID 78 (I): N 124.613 124.613 124.317 0.296 RESID 78 (I): HA 4.210 4.210 4.268 -0.058 RESID 78 (I): CA 59.941 59.941 60.484 -0.543 RESID 78 (I): CB 40.652 40.652 41.825 -1.173 RESID 78 (I): H 8.334 8.334 8.924 -0.590 RESID 79 (N): N 126.361 126.361 125.832 0.529 RESID 79 (N): HA 4.339 4.339 4.429 -0.090 RESID 79 (N): CA 53.937 53.937 53.759 0.178 RESID 79 (N): CB 36.887 36.887 37.053 -0.166 RESID 79 (N): H 9.444 9.444 9.065 0.379 RESID 80 (G): N 102.068 102.068 101.640 0.428 RESID 80 (G): CA 45.663 45.663 45.493 0.170 RESID 80 (G): H 8.240 8.240 8.765 -0.525 RESID 81 (K): N 117.260 117.260 117.866 -0.606 RESID 81 (K): HA 4.534 4.534 4.214 0.320 RESID 81 (K): CA 54.226 54.226 53.731 0.495 RESID 81 (K): CB 35.655 35.655 35.944 -0.290 RESID 81 (K): H 7.046 7.046 7.490 -0.444 RESID 82 (I): N 122.347 122.347 120.842 1.505 RESID 82 (I): HA 4.091 4.091 3.335 0.756 RESID 82 (I): CA 62.621 62.621 62.179 0.442 RESID 82 (I): CB 37.833 37.833 37.854 -0.021 RESID 82 (I): H 8.418 8.418 8.231 0.187 RESID 83 (D): N 128.498 128.498 126.488 2.010 RESID 83 (D): HA 4.808 4.808 4.632 0.176 RESID 83 (D): CA 51.619 51.619 52.910 -1.291 RESID 83 (D): CB 41.079 41.079 40.329 0.750 RESID 83 (D): H 8.028 8.028 8.287 -0.259 RESID 84 (W): N 121.807 121.807 124.664 -2.857 RESID 84 (W): HA 4.574 4.574 4.530 0.044 RESID 84 (W): CA 58.456 58.456 58.231 0.225 RESID 84 (W): CB 30.177 30.177 31.222 -1.045 RESID 84 (W): H 8.081 8.081 8.189 -0.108 RESID 85 (N): N 113.227 113.227 117.291 -4.064 RESID 85 (N): HA 4.975 4.975 4.760 0.215 RESID 85 (N): CA 53.430 53.430 54.737 -1.307 RESID 85 (N): CB 40.162 40.162 39.495 0.667 RESID 85 (N): H 8.386 8.386 8.037 0.349 RESID 86 (D): N 118.821 118.821 122.203 -3.382 RESID 86 (D): HA 4.813 4.813 4.793 0.020 RESID 86 (D): CA 52.255 52.255 53.856 -1.601 RESID 86 (D): CB 37.613 37.613 40.272 -2.659 RESID 86 (D): H 7.405 7.405 8.119 -0.714 RESID 87 (L): N 127.177 127.177 123.618 3.559 RESID 87 (L): HA 4.055 4.055 4.290 -0.235 RESID 87 (L): CA 58.321 58.321 57.443 0.878 RESID 87 (L): CB 40.887 40.887 42.123 -1.236 RESID 87 (L): H 8.274 8.274 7.648 0.626 RESID 88 (E): N 114.132 114.132 120.613 -6.481 RESID 88 (E): HA 3.938 3.938 3.953 -0.015 RESID 88 (E): CA 59.437 59.437 59.476 -0.039 RESID 88 (E): CB 27.987 27.987 28.866 -0.879 RESID 88 (E): H 8.257 8.257 8.429 -0.172 RESID 89 (A): N 122.075 122.075 122.322 -0.247 RESID 89 (A): HA 3.799 3.799 4.372 -0.573 RESID 89 (A): CA 54.703 54.703 54.904 -0.201 RESID 89 (A): CB 17.635 17.635 18.131 -0.496 RESID 89 (A): H 7.418 7.418 8.086 -0.668 RESID 90 (F): N 116.551 116.551 118.309 -1.758 RESID 90 (F): HA 4.025 4.025 4.288 -0.263 RESID 90 (F): CA 64.150 64.150 59.429 4.721 RESID 90 (F): CB 38.965 38.965 38.732 0.233 RESID 90 (F): H 7.777 7.777 7.736 0.041 RESID 91 (W): N 119.390 119.390 121.336 -1.946 RESID 91 (W): HA 4.578 4.578 4.022 0.556 RESID 91 (W): CA 59.217 59.217 61.755 -2.538 RESID 91 (W): CB 29.802 29.802 29.480 0.322 RESID 91 (W): H 7.821 7.821 8.160 -0.339 RESID 92 (A): N 121.275 121.275 121.763 -0.488 RESID 92 (A): HA 4.124 4.124 3.943 0.181 RESID 92 (A): CA 55.229 55.229 54.594 0.634 RESID 92 (A): CB 18.870 18.870 18.452 0.418 RESID 92 (A): H 8.242 8.242 7.768 0.474 RESID 93 (V): N 120.454 120.454 119.149 1.305 RESID 93 (V): HA 3.600 3.600 3.630 -0.029 RESID 93 (V): CA 66.424 66.424 66.606 -0.182 RESID 93 (V): CB 30.676 30.676 32.052 -1.376 RESID 93 (V): H 8.259 8.259 8.603 -0.344 RESID 94 (K): N 122.098 122.098 119.496 2.602 RESID 94 (K): HA 3.690 3.690 3.922 -0.232 RESID 94 (K): CA 60.959 60.959 59.429 1.530 RESID 94 (K): CB 31.484 31.484 31.710 -0.226 RESID 94 (K): H 8.382 8.382 7.867 0.515 RESID 95 (K): N 118.030 118.030 118.962 -0.932 RESID 95 (K): HA 3.958 3.958 4.170 -0.212 RESID 95 (K): CA 59.212 59.212 58.421 0.791 RESID 95 (K): CB 31.219 31.219 31.495 -0.276 RESID 95 (K): H 7.957 7.957 7.416 0.541 RESID 96 (A): N 124.359 124.359 120.662 3.697 RESID 96 (A): HA 4.229 4.229 4.176 0.053 RESID 96 (A): CA 55.422 55.422 54.622 0.800 RESID 96 (A): CB 17.148 17.148 18.104 -0.956 RESID 96 (A): H 7.668 7.668 7.578 0.090 RESID 97 (F): N 117.446 117.446 119.208 -1.762 RESID 97 (F): HA 3.883 3.883 4.125 -0.242 RESID 97 (F): CA 63.187 63.187 61.999 1.188 RESID 97 (F): CB 40.401 40.401 39.222 1.179 RESID 97 (F): H 8.369 8.369 7.936 0.433 RESID 98 (E): N 119.148 119.148 118.634 0.514 RESID 98 (E): HA 4.140 4.140 3.802 0.338 RESID 98 (E): CA 59.610 59.610 58.802 0.808 RESID 98 (E): CB 29.444 29.444 28.944 0.500 RESID 98 (E): H 8.821 8.821 8.015 0.806 RESID 99 (Q): N 120.727 120.727 118.241 2.486 RESID 99 (Q): HA 4.061 4.061 4.136 -0.075 RESID 99 (Q): CA 59.130 59.130 57.978 1.152 RESID 99 (Q): CB 27.524 27.524 28.547 -1.023 RESID 99 (Q): H 8.436 8.436 7.767 0.669 RESID 100 (A): N 122.603 122.603 122.655 -0.052 RESID 100 (A): HA 3.886 3.886 4.060 -0.174 RESID 100 (A): CA 55.399 55.399 54.986 0.413 RESID 100 (A): CB 19.472 19.472 18.144 1.328 RESID 100 (A): H 8.433 8.433 8.111 0.322 RESID 101 (G): N 104.253 104.253 105.660 -1.407 RESID 101 (G): CA 47.843 47.843 46.719 1.124 RESID 101 (G): H 9.035 9.035 8.021 1.014 RESID 102 (K): N 121.912 121.912 121.715 0.197 RESID 102 (K): HA 4.116 4.116 3.911 0.205 RESID 102 (K): CA 59.314 59.314 59.641 -0.327 RESID 102 (K): CB 32.179 32.179 32.407 -0.228 RESID 102 (K): H 7.928 7.928 7.396 0.532 RESID 103 (E): N 119.382 119.382 118.174 1.208 RESID 103 (E): HA 3.989 3.989 4.147 -0.158 RESID 103 (E): CA 59.093 59.093 58.107 0.986 RESID 103 (E): CB 30.127 30.127 29.517 0.610 RESID 103 (E): H 8.406 8.406 7.601 0.805 RESID 104 (L): N 115.551 115.551 119.266 -3.715 RESID 104 (L): HA 4.360 4.360 4.059 0.301 RESID 104 (L): CA 55.185 55.185 56.254 -1.069 RESID 104 (L): CB 43.105 43.105 42.146 0.959 RESID 104 (L): H 7.999 7.999 8.422 -0.423 RESID 105 (G): N 110.561 110.561 106.499 4.062 RESID 105 (G): CA 46.480 46.480 45.756 0.724 RESID 105 (G): H 7.898 7.898 7.731 0.167 RESID 106 (I): N 121.745 121.745 121.187 0.558 RESID 106 (I): HA 4.227 4.227 4.017 0.210 RESID 106 (I): CA 59.717 59.717 60.695 -0.978 RESID 106 (I): CB 41.096 41.096 39.013 2.083 RESID 106 (I): H 8.428 8.428 7.304 1.124 RESID 107 (K): N 127.736 127.736 127.631 0.105 RESID 107 (K): HA 4.275 4.275 4.168 0.107 RESID 107 (K): CA 57.224 57.224 57.642 -0.418 RESID 107 (K): CB 32.752 32.752 32.577 0.175 RESID 107 (K): H 8.489 8.489 8.479 0.010 RESID 108 (L): N 122.881 122.881 124.254 -1.373 RESID 108 (L): HA 5.235 5.235 4.414 0.821 RESID 108 (L): CA 53.287 53.287 55.040 -1.753 RESID 108 (L): CB 47.016 47.016 44.259 2.757 RESID 108 (L): H 8.049 8.049 8.277 -0.228 RESID 109 (R): N 120.726 120.726 125.204 -4.478 RESID 109 (R): HA 4.438 4.438 4.109 0.329 RESID 109 (R): CA 55.193 55.193 55.988 -0.795 RESID 109 (R): CB 33.519 33.519 34.365 -0.846 RESID 109 (R): H 8.736 8.736 8.316 0.420 RESID 110 (F): N 121.516 121.516 119.826 1.690 RESID 110 (F): HA 5.303 5.303 4.889 0.414 RESID 110 (F): CA 56.644 56.644 55.883 0.761 RESID 110 (F): CB 40.602 40.602 39.281 1.321 RESID 110 (F): H 8.707 8.707 7.826 0.881 RESID 111 (G): N 108.992 108.992 109.272 -0.280 RESID 111 (G): CA 45.604 45.604 44.403 1.201 RESID 111 (G): H 7.819 7.819 8.675 -0.856 RESID 112 (A): N 111.448 111.448 126.468 -15.020 RESID 112 (A): HA 3.858 3.858 4.361 -0.503 RESID 112 (A): CA 52.083 52.083 53.352 -1.269 RESID 112 (A): CB 18.655 18.655 19.720 -1.065 RESID 112 (A): H 7.945 7.945 8.238 -0.293 RESID 113 (D): N 106.770 106.770 117.598 -10.828 RESID 113 (D): HA 5.157 5.157 4.791 0.366 RESID 113 (D): CA 52.285 52.285 53.977 -1.692 RESID 113 (D): CB 41.465 41.465 41.803 -0.338 RESID 113 (D): H 7.000 7.000 8.546 -1.546 RESID 114 (W): N 119.829 119.829 121.463 -1.634 RESID 114 (W): HA 4.184 4.184 4.358 -0.174 RESID 114 (W): CA 61.455 61.455 61.546 -0.091 RESID 114 (W): CB 26.427 26.427 29.032 -2.606 RESID 114 (W): H 7.589 7.589 8.645 -1.056 RESID 115 (N): N 117.900 117.900 116.960 0.940 RESID 115 (N): HA 4.548 4.548 4.562 -0.014 RESID 115 (N): CA 55.955 55.955 56.705 -0.750 RESID 115 (N): CB 36.818 36.818 37.678 -0.860 RESID 115 (N): H 9.503 9.503 8.880 0.623 RESID 116 (A): N 123.758 123.758 120.751 3.007 RESID 116 (A): HA 4.181 4.181 4.198 -0.017 RESID 116 (A): CA 53.111 53.111 54.018 -0.907 RESID 116 (A): CB 16.596 16.596 18.282 -1.686 RESID 116 (A): H 8.079 8.079 7.448 0.631 RESID 117 (S): N 116.009 116.009 113.044 2.965 RESID 117 (S): HA 4.417 4.417 4.165 0.252 RESID 117 (S): CA 59.433 59.433 60.300 -0.867 RESID 117 (S): CB 65.026 65.026 63.436 1.590 RESID 117 (S): H 9.460 9.460 8.006 1.454 RESID 118 (G): N 115.031 115.031 108.048 6.983 RESID 118 (G): CA 45.197 45.197 45.306 -0.109 RESID 118 (G): H 10.733 10.733 7.784 2.949 RESID 119 (D): N 116.435 116.435 118.901 -2.466 RESID 119 (D): HA 4.590 4.590 4.708 -0.118 RESID 119 (D): CA 53.181 53.181 53.547 -0.366 RESID 119 (D): CB 43.864 43.864 43.640 0.224 RESID 119 (D): H 7.770 7.770 8.212 -0.442 RESID 120 (Y): N 120.253 120.253 115.208 5.045 RESID 120 (Y): HA 6.088 6.088 4.758 1.330 RESID 120 (Y): CA 56.003 56.003 57.052 -1.049 RESID 120 (Y): CB 40.371 40.371 39.636 0.735 RESID 120 (Y): H 6.801 6.801 7.786 -0.985 RESID 121 (H): HA 4.537 4.537 4.929 -0.393 RESID 121 (H): CA 59.002 59.002 56.483 2.519 RESID 121 (H): CB 27.950 27.950 29.847 -1.897 RESID 122 (D): N 111.622 111.622 120.072 -8.450 RESID 122 (D): HA 4.815 4.815 4.365 0.450 RESID 122 (D): CA 51.612 51.612 55.099 -3.487 RESID 122 (D): CB 36.980 36.980 40.214 -3.234 RESID 122 (D): H 8.154 8.154 8.103 0.051 RESID 124 (I): N 119.763 119.763 116.608 3.155 RESID 124 (I): HA 3.843 3.843 3.819 0.024 RESID 124 (I): CA 64.714 64.714 62.928 1.786 RESID 124 (I): CB 36.859 36.859 37.201 -0.342 RESID 124 (I): H 7.639 7.639 8.689 -1.050 RESID 125 (K): N 121.010 121.010 116.449 4.561 RESID 125 (K): HA 4.109 4.109 4.181 -0.072 RESID 125 (K): CA 59.241 59.241 58.584 0.657 RESID 125 (K): CB 31.985 31.985 32.023 -0.038 RESID 125 (K): H 7.739 7.739 8.227 -0.488 RESID 126 (R): N 115.276 115.276 117.113 -1.837 RESID 126 (R): HA 4.338 4.338 4.185 0.153 RESID 126 (R): CA 57.189 57.189 56.842 0.347 RESID 126 (R): CB 31.015 31.015 30.544 0.471 RESID 126 (R): H 7.904 7.904 7.584 0.320 RESID 127 (G): N 107.767 107.767 107.940 -0.173 RESID 127 (G): CA 45.822 45.822 44.845 0.977 RESID 127 (G): H 7.912 7.912 7.736 0.176 RESID 128 (T): N 107.570 107.570 113.057 -5.487 RESID 128 (T): HA 4.252 4.252 4.343 -0.091 RESID 128 (T): CA 60.620 60.620 60.392 0.228 RESID 128 (T): CB 69.224 69.224 70.200 -0.976 RESID 128 (T): H 8.121 8.121 7.689 0.432 RESID 129 (Y): N 123.143 123.143 121.441 1.702 RESID 129 (Y): HA 4.173 4.173 4.819 -0.646 RESID 129 (Y): CA 61.448 61.448 56.946 4.502 RESID 129 (Y): CB 38.796 38.796 39.344 -0.548 RESID 129 (Y): H 7.209 7.209 8.565 -1.356 RESID 130 (D): N 117.930 117.930 122.245 -4.315 RESID 130 (D): HA 4.641 4.641 4.322 0.319 RESID 130 (D): CA 53.440 53.440 57.733 -4.293 RESID 130 (D): CB 43.221 43.221 40.767 2.454 RESID 130 (D): H 8.216 8.216 8.033 0.183 RESID 132 (G): N 107.481 107.481 108.438 -0.957 RESID 132 (G): CA 44.013 44.013 44.760 -0.747 RESID 132 (G): H 8.304 8.304 7.511 0.793 RESID 133 (H): N 117.609 117.609 122.140 -4.531 RESID 133 (H): HA 5.430 5.430 4.474 0.956 RESID 133 (H): CA 57.155 57.155 56.958 0.197 RESID 133 (H): CB 31.667 31.667 29.784 1.883 RESID 133 (H): H 6.942 6.942 7.302 -0.360 RESID 134 (V): N 133.201 133.201 123.397 9.804 RESID 134 (V): HA 4.254 4.254 4.595 -0.341 RESID 134 (V): CA 61.676 61.676 60.150 1.526 RESID 134 (V): CB 34.775 34.775 33.636 1.139 RESID 134 (V): H 9.127 9.127 8.288 0.839 RESID 135 (E): N 119.904 119.904 124.217 -4.313 RESID 135 (E): HA 5.458 5.458 4.820 0.638 RESID 135 (E): CA 52.126 52.126 53.657 -1.531 RESID 135 (E): CB 34.550 34.550 33.089 1.461 RESID 135 (E): H 8.501 8.501 8.209 0.292 RESID 136 (L): N 119.357 119.357 122.753 -3.396 RESID 136 (L): HA 4.432 4.432 4.420 0.012 RESID 136 (L): CA 54.772 54.772 55.716 -0.944 RESID 136 (L): CB 42.524 42.524 42.023 0.501 RESID 136 (L): H 8.280 8.280 8.372 -0.092 N HA C CA CB H RESID 4 (K): -4.694 0.370 ----- 0.828 0.882 0.846 RESID 5 (F): 3.599 0.412 ----- 1.124 1.173 0.722 RESID 6 (G): -3.452 ----- ----- -0.841 ----- 0.375 RESID 7 (K): -1.775 -0.016 ----- 0.284 -0.060 -0.006 RESID 8 (N): 3.116 -0.071 ----- 1.104 -0.830 0.666 RESID 9 (S): 0.982 0.169 ----- 1.060 0.312 0.171 RESID 10 (E): 0.085 -0.055 ----- 0.252 -0.733 -0.166 RESID 11 (K): 1.586 -0.088 ----- 1.035 0.256 0.395 RESID 12 (Q): -4.662 0.022 ----- -1.250 -0.425 -0.358 RESID 13 (L): 3.117 -0.372 ----- 0.742 1.884 0.536 RESID 14 (A): -3.564 -0.182 ----- -0.123 -0.900 0.037 RESID 15 (T): -5.495 0.040 ----- 0.847 0.760 0.083 RESID 16 (V): -9.654 1.003 ----- -3.037 0.333 -0.158 RESID 17 (K): -8.283 -0.139 ----- -2.429 1.006 0.183 RESID 18 (P): ----- -0.346 ----- 2.821 -0.200 ----- RESID 19 (E): -0.329 -0.412 ----- 4.540 -0.051 1.023 RESID 20 (L): -0.726 0.288 ----- -1.958 1.058 -0.682 RESID 21 (Q): -0.156 -0.110 ----- 1.449 0.354 -0.736 RESID 22 (K): -3.179 0.016 ----- 0.364 0.501 0.298 RESID 23 (V): -0.881 0.087 ----- 0.113 0.330 0.184 RESID 24 (A): 0.085 0.531 ----- 0.127 -0.243 0.972 RESID 25 (R): -4.683 -0.047 ----- 0.996 -1.189 -0.007 RESID 26 (R): 1.450 0.220 ----- -2.058 -1.206 -0.427 RESID 27 (A): -1.017 -0.351 ----- 0.242 -1.963 0.437 RESID 28 (L): -0.791 -0.056 ----- -0.570 -1.642 -0.354 RESID 29 (E): -2.796 -0.109 ----- 0.459 -0.555 -0.409 RESID 30 (L): -1.977 0.285 ----- -1.593 2.181 -0.705 RESID 31 (S): 1.716 0.302 ----- -1.550 1.318 -0.134 RESID 32 (P): ----- 0.344 ----- -0.590 -0.346 ----- RESID 33 (Y): -4.110 0.022 ----- 2.134 2.465 0.564 RESID 34 (D): 5.275 -1.017 ----- -2.255 -4.024 -0.214 RESID 35 (F): 2.936 -0.368 ----- -0.466 -1.985 -0.841 RESID 36 (T): -3.861 0.212 ----- -0.990 1.293 0.089 RESID 37 (I): -3.359 0.390 ----- -3.881 -3.256 -0.624 RESID 38 (V): -2.005 -0.234 ----- -0.539 -0.480 -0.147 RESID 39 (Q): -1.012 -0.586 ----- 1.131 0.583 -0.487 RESID 40 (G): 5.989 ----- ----- -0.287 ----- 0.301 RESID 41 (I): 11.328 0.250 ----- 2.421 -2.606 0.738 RESID 42 (R): -5.386 0.122 ----- -0.500 3.171 -1.211 RESID 43 (T): -3.050 0.149 ----- -0.041 1.110 0.087 RESID 44 (V): 6.747 -0.206 ----- -0.161 0.700 0.281 RESID 45 (A): 3.065 -0.116 ----- -0.064 -0.701 0.414 RESID 46 (Q): -1.439 0.067 ----- -2.050 0.450 -0.358 RESID 47 (S): 1.317 0.233 ----- -2.073 1.398 0.280 RESID 48 (A): 1.126 0.152 ----- -0.835 -0.347 0.058 RESID 49 (Q): 0.856 0.152 ----- -1.151 0.729 0.211 RESID 50 (N): -0.721 0.161 ----- -2.620 -0.423 0.135 RESID 51 (I): 5.416 -0.290 ----- 2.910 2.568 0.595 RESID 52 (A): 2.303 0.286 ----- -1.398 -0.027 0.221 RESID 53 (N): 0.467 0.151 ----- -1.925 -0.309 -0.129 RESID 54 (G): 3.129 ----- ----- 0.758 ----- 0.576 RESID 55 (T): -6.638 0.037 ----- -0.706 0.633 -0.062 RESID 56 (S): -5.304 -0.055 ----- -0.774 -0.144 -0.131 RESID 57 (F): -1.052 0.249 ----- -2.384 0.064 -0.287 RESID 58 (L): 4.406 -0.262 ----- 1.255 2.196 0.313 RESID 59 (K): 0.018 -0.108 ----- -0.783 -0.443 0.605 RESID 60 (D): 0.839 0.123 ----- 0.791 2.163 -0.662 RESID 61 (P): ----- -0.170 ----- 0.293 1.971 ----- RESID 62 (S): -0.023 -0.245 ----- 1.894 -0.399 0.051 RESID 63 (K): 1.554 0.049 ----- -1.435 -3.244 -0.005 RESID 65 (K): 5.745 -0.426 ----- 7.728 -0.975 -0.509 RESID 66 (H): 1.785 0.128 ----- -0.432 -1.069 0.204 RESID 67 (I): 4.088 0.399 ----- 1.113 1.331 -0.460 RESID 68 (T): -3.573 -0.013 ----- -0.441 -0.901 -0.470 RESID 69 (G): -2.468 ----- ----- 0.304 ----- -0.619 RESID 70 (D): -5.177 0.010 ----- 0.577 3.671 -0.132 RESID 71 (A): 0.397 0.016 ----- 0.306 0.010 0.134 RESID 72 (I): -2.692 0.735 ----- -1.560 1.629 -0.361 RESID 73 (D): -3.176 0.664 ----- -1.250 -2.654 -0.496 RESID 74 (F): 0.500 0.731 ----- -0.936 1.684 1.416 RESID 75 (A): -2.580 0.142 ----- 1.241 -0.365 -0.490 RESID 76 (P): ----- -0.334 ----- -0.604 0.753 ----- RESID 77 (Y): -0.063 0.259 ----- -2.401 0.143 -0.121 RESID 78 (I): 0.296 -0.058 ----- -0.543 -1.173 -0.590 RESID 79 (N): 0.529 -0.090 ----- 0.178 -0.166 0.379 RESID 80 (G): 0.428 ----- ----- 0.170 ----- -0.525 RESID 81 (K): -0.606 0.320 ----- 0.495 -0.290 -0.444 RESID 82 (I): 1.505 0.756 ----- 0.442 -0.021 0.187 RESID 83 (D): 2.010 0.176 ----- -1.291 0.750 -0.259 RESID 84 (W): -2.857 0.044 ----- 0.225 -1.045 -0.108 RESID 85 (N): -4.064 0.215 ----- -1.307 0.667 0.349 RESID 86 (D): -3.382 0.020 ----- -1.601 -2.659 -0.714 RESID 87 (L): 3.559 -0.235 ----- 0.878 -1.236 0.626 RESID 88 (E): -6.481 -0.015 ----- -0.039 -0.879 -0.172 RESID 89 (A): -0.247 -0.573 ----- -0.201 -0.496 -0.668 RESID 90 (F): -1.758 -0.263 ----- 4.721 0.233 0.041 RESID 91 (W): -1.946 0.556 ----- -2.538 0.322 -0.339 RESID 92 (A): -0.488 0.181 ----- 0.634 0.418 0.474 RESID 93 (V): 1.305 -0.029 ----- -0.182 -1.376 -0.344 RESID 94 (K): 2.602 -0.232 ----- 1.530 -0.226 0.515 RESID 95 (K): -0.932 -0.212 ----- 0.791 -0.276 0.541 RESID 96 (A): 3.697 0.053 ----- 0.800 -0.956 0.090 RESID 97 (F): -1.762 -0.242 ----- 1.188 1.179 0.433 RESID 98 (E): 0.514 0.338 ----- 0.808 0.500 0.806 RESID 99 (Q): 2.486 -0.075 ----- 1.152 -1.023 0.669 RESID 100 (A): -0.052 -0.174 ----- 0.413 1.328 0.322 RESID 101 (G): -1.407 ----- ----- 1.124 ----- 1.014 RESID 102 (K): 0.197 0.205 ----- -0.327 -0.228 0.532 RESID 103 (E): 1.208 -0.158 ----- 0.986 0.610 0.805 RESID 104 (L): -3.715 0.301 ----- -1.069 0.959 -0.423 RESID 105 (G): 4.062 ----- ----- 0.724 ----- 0.167 RESID 106 (I): 0.558 0.210 ----- -0.978 2.083 1.124 RESID 107 (K): 0.105 0.107 ----- -0.418 0.175 0.010 RESID 108 (L): -1.373 0.821 ----- -1.753 2.757 -0.228 RESID 109 (R): -4.478 0.329 ----- -0.795 -0.846 0.420 RESID 110 (F): 1.690 0.414 ----- 0.761 1.321 0.881 RESID 111 (G): -0.280 ----- ----- 1.201 ----- -0.856 RESID 112 (A): -15.020 -0.503 ----- -1.269 -1.065 -0.293 RESID 113 (D): -10.828 0.366 ----- -1.692 -0.338 -1.546 RESID 114 (W): -1.634 -0.174 ----- -0.091 -2.606 -1.056 RESID 115 (N): 0.940 -0.014 ----- -0.750 -0.860 0.623 RESID 116 (A): 3.007 -0.017 ----- -0.907 -1.686 0.631 RESID 117 (S): 2.965 0.252 ----- -0.867 1.590 1.454 RESID 118 (G): 6.983 ----- ----- -0.109 ----- 2.949 RESID 119 (D): -2.466 -0.118 ----- -0.366 0.224 -0.442 RESID 120 (Y): 5.045 1.330 ----- -1.049 0.735 -0.985 RESID 121 (H): ----- -0.393 ----- 2.519 -1.897 ----- RESID 122 (D): -8.450 0.450 ----- -3.487 -3.234 0.051 RESID 124 (I): 3.155 0.024 ----- 1.786 -0.342 -1.050 RESID 125 (K): 4.561 -0.072 ----- 0.657 -0.038 -0.488 RESID 126 (R): -1.837 0.153 ----- 0.347 0.471 0.320 RESID 127 (G): -0.173 ----- ----- 0.977 ----- 0.176 RESID 128 (T): -5.487 -0.091 ----- 0.228 -0.976 0.432 RESID 129 (Y): 1.702 -0.646 ----- 4.502 -0.548 -1.356 RESID 130 (D): -4.315 0.319 ----- -4.293 2.454 0.183 RESID 132 (G): -0.957 ----- ----- -0.747 ----- 0.793 RESID 133 (H): -4.531 0.956 ----- 0.197 1.883 -0.360 RESID 134 (V): 9.804 -0.341 ----- 1.526 1.139 0.839 RESID 135 (E): -4.313 0.638 ----- -1.531 1.461 0.292 RESID 136 (L): -3.396 0.012 ----- -0.944 0.501 -0.092 DATA CS_STAT_INFO N RMS: 3.893 ppm Count: 126 Average Difference: 0.523 +/- 3.873 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 140 Average Difference: -0.076 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.664 ppm Count: 131 Average Difference: 0.072 +/- 1.669 ppm DATA CS_STAT_INFO CB RMS: 1.392 ppm Count: 120 Average Difference: -0.053 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.622 ppm Count: 126 Average Difference: -0.061 +/- 0.622 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (F): N 121.785 121.785 120.040 1.745 RESID 3 (F): HA 4.792 4.792 4.401 0.391 RESID 3 (F): CA 56.407 56.407 57.760 -1.353 RESID 3 (F): CB 40.111 40.111 40.181 -0.070 RESID 3 (F): H 8.534 8.534 8.009 0.525 RESID 4 (K): N 119.409 119.409 120.714 -1.305 RESID 4 (K): HA 4.452 4.452 4.066 0.386 RESID 4 (K): CA 54.774 54.774 54.035 0.739 RESID 4 (K): CB 35.710 35.710 35.249 0.461 RESID 4 (K): H 8.367 8.367 7.254 1.113 RESID 5 (F): N 124.495 124.495 120.193 4.302 RESID 5 (F): HA 4.873 4.873 4.540 0.333 RESID 5 (F): CA 58.636 58.636 57.702 0.934 RESID 5 (F): CB 39.217 39.217 39.104 0.113 RESID 5 (F): H 8.603 8.603 7.773 0.830 RESID 6 (G): N 108.622 108.622 111.259 -2.637 RESID 6 (G): CA 43.819 43.819 44.556 -0.737 RESID 6 (G): H 8.559 8.559 8.448 0.111 RESID 7 (K): N 119.341 119.341 120.177 -0.836 RESID 7 (K): HA 3.958 3.958 4.081 -0.123 RESID 7 (K): CA 60.087 60.087 59.389 0.698 RESID 7 (K): CB 32.399 32.399 32.477 -0.078 RESID 7 (K): H 8.692 8.692 8.665 0.027 RESID 8 (N): N 118.555 118.555 116.188 2.367 RESID 8 (N): HA 4.551 4.551 4.537 0.014 RESID 8 (N): CA 56.776 56.776 56.262 0.514 RESID 8 (N): CB 36.961 36.961 37.891 -0.930 RESID 8 (N): H 9.185 9.185 8.526 0.659 RESID 9 (S): N 118.632 118.632 116.231 2.401 RESID 9 (S): HA 4.283 4.283 4.313 -0.030 RESID 9 (S): CA 62.790 62.790 61.156 1.634 RESID 9 (S): CB 62.790 62.790 62.825 -0.035 RESID 9 (S): H 8.076 8.076 7.986 0.090 RESID 10 (E): N 120.882 120.882 120.113 0.769 RESID 10 (E): HA 3.977 3.977 4.037 -0.060 RESID 10 (E): CA 59.409 59.409 59.889 -0.480 RESID 10 (E): CB 28.556 28.556 29.653 -1.097 RESID 10 (E): H 8.351 8.351 8.200 0.151 RESID 11 (K): N 120.030 120.030 118.619 1.411 RESID 11 (K): HA 4.056 4.056 4.130 -0.074 RESID 11 (K): CA 59.477 59.477 58.739 0.738 RESID 11 (K): CB 32.032 32.032 32.048 -0.016 RESID 11 (K): H 7.937 7.937 7.339 0.598 RESID 12 (Q): N 114.749 114.749 119.906 -5.157 RESID 12 (Q): HA 4.147 4.147 4.117 0.030 RESID 12 (Q): CA 57.373 57.373 58.916 -1.542 RESID 12 (Q): CB 28.511 28.511 28.731 -0.220 RESID 12 (Q): H 7.562 7.562 8.079 -0.517 RESID 13 (L): N 121.751 121.751 118.662 3.089 RESID 13 (L): HA 3.880 3.880 4.255 -0.375 RESID 13 (L): CA 57.080 57.080 56.349 0.731 RESID 13 (L): CB 42.413 42.413 40.506 1.907 RESID 13 (L): H 8.725 8.725 8.196 0.529 RESID 14 (A): N 116.323 116.323 119.558 -3.235 RESID 14 (A): HA 4.070 4.070 4.308 -0.238 RESID 14 (A): CA 53.706 53.706 53.801 -0.095 RESID 14 (A): CB 18.020 18.020 18.945 -0.925 RESID 14 (A): H 7.574 7.574 7.466 0.108 RESID 15 (T): N 104.034 104.034 109.521 -5.487 RESID 15 (T): HA 4.431 4.431 4.411 0.020 RESID 15 (T): CA 62.381 62.381 61.131 1.250 RESID 15 (T): CB 70.327 70.327 69.909 0.418 RESID 15 (T): H 7.326 7.326 7.262 0.064 RESID 16 (V): N 112.438 112.438 122.443 -10.005 RESID 16 (V): HA 4.922 4.922 3.885 1.037 RESID 16 (V): CA 59.661 59.661 63.616 -3.955 RESID 16 (V): CB 32.989 32.989 33.007 -0.018 RESID 16 (V): H 7.164 7.164 7.305 -0.141 RESID 17 (K): N 120.729 120.729 128.463 -7.734 RESID 17 (K): HA 4.230 4.230 4.355 -0.125 RESID 17 (K): CA 55.486 55.486 57.919 -2.433 RESID 17 (K): CB 32.079 32.079 30.393 1.686 RESID 17 (K): H 8.907 8.907 8.787 0.120 RESID 18 (P): HA 4.130 4.130 4.497 -0.367 RESID 18 (P): CA 65.813 65.813 63.056 2.757 RESID 18 (P): CB 31.864 31.864 31.936 -0.072 RESID 19 (E): N 117.608 117.608 117.217 0.391 RESID 19 (E): HA 4.011 4.011 4.513 -0.502 RESID 19 (E): CA 61.031 61.031 56.364 4.667 RESID 19 (E): CB 29.117 29.117 29.267 -0.150 RESID 19 (E): H 9.714 9.714 8.723 0.991 RESID 20 (L): N 117.938 117.938 118.567 -0.629 RESID 20 (L): HA 4.258 4.258 4.034 0.224 RESID 20 (L): CA 56.261 56.261 57.944 -1.683 RESID 20 (L): CB 41.894 41.894 40.807 1.087 RESID 20 (L): H 7.188 7.188 7.857 -0.669 RESID 21 (Q): N 118.367 118.367 118.135 0.232 RESID 21 (Q): HA 3.831 3.831 3.968 -0.137 RESID 21 (Q): CA 60.100 60.100 58.603 1.497 RESID 21 (Q): CB 27.745 27.745 27.675 0.070 RESID 21 (Q): H 7.805 7.805 8.594 -0.789 RESID 22 (K): N 116.715 116.715 120.246 -3.531 RESID 22 (K): HA 3.962 3.962 4.014 -0.052 RESID 22 (K): CA 59.816 59.816 59.499 0.317 RESID 22 (K): CB 32.520 32.520 32.047 0.473 RESID 22 (K): H 8.143 8.143 7.823 0.320 RESID 23 (V): N 118.397 118.397 119.578 -1.181 RESID 23 (V): HA 3.591 3.591 3.671 -0.080 RESID 23 (V): CA 66.313 66.313 65.951 0.362 RESID 23 (V): CB 31.529 31.529 30.974 0.555 RESID 23 (V): H 7.715 7.715 7.614 0.101 RESID 24 (A): N 121.929 121.929 122.050 -0.121 RESID 24 (A): HA 4.024 4.024 3.547 0.477 RESID 24 (A): CA 55.444 55.444 55.433 0.011 RESID 24 (A): CB 18.086 18.086 18.479 -0.393 RESID 24 (A): H 8.307 8.307 7.612 0.695 RESID 25 (R): N 114.491 114.491 118.414 -3.923 RESID 25 (R): HA 4.114 4.114 4.115 -0.001 RESID 25 (R): CA 60.717 60.717 59.927 0.790 RESID 25 (R): CB 29.257 29.257 30.226 -0.969 RESID 25 (R): H 8.224 8.224 8.332 -0.108 RESID 26 (R): N 119.944 119.944 119.548 0.396 RESID 26 (R): HA 4.223 4.223 3.970 0.253 RESID 26 (R): CA 57.097 57.097 59.050 -1.953 RESID 26 (R): CB 28.888 28.888 30.059 -1.171 RESID 26 (R): H 7.703 7.703 8.081 -0.378 RESID 27 (A): N 122.041 122.041 122.780 -0.739 RESID 27 (A): HA 3.611 3.611 3.892 -0.281 RESID 27 (A): CA 55.249 55.249 54.892 0.357 RESID 27 (A): CB 15.829 15.829 17.681 -1.852 RESID 27 (A): H 8.754 8.754 8.129 0.625 RESID 28 (L): N 117.421 117.421 117.986 -0.565 RESID 28 (L): HA 4.053 4.053 4.164 -0.111 RESID 28 (L): CA 57.757 57.757 58.096 -0.339 RESID 28 (L): CB 40.351 40.351 41.996 -1.645 RESID 28 (L): H 7.657 7.657 7.968 -0.311 RESID 29 (E): N 114.911 114.911 117.655 -2.744 RESID 29 (E): HA 4.023 4.023 4.121 -0.098 RESID 29 (E): CA 58.489 58.489 57.989 0.500 RESID 29 (E): CB 29.540 29.540 30.110 -0.570 RESID 29 (E): H 7.039 7.039 7.417 -0.378 RESID 30 (L): N 117.166 117.166 119.049 -1.883 RESID 30 (L): HA 4.281 4.281 4.007 0.274 RESID 30 (L): CA 55.266 55.266 56.695 -1.429 RESID 30 (L): CB 44.403 44.403 42.377 2.026 RESID 30 (L): H 7.353 7.353 8.029 -0.676 RESID 31 (S): N 116.260 116.260 114.433 1.827 RESID 31 (S): HA 4.557 4.557 4.201 0.356 RESID 31 (S): CA 55.723 55.723 57.148 -1.425 RESID 31 (S): CB 65.560 65.560 64.204 1.356 RESID 31 (S): H 7.742 7.742 7.890 -0.148 RESID 32 (P): HA 4.609 4.609 4.242 0.367 RESID 32 (P): CA 63.483 63.483 64.086 -0.603 RESID 32 (P): CB 31.236 31.236 31.620 -0.384 RESID 33 (Y): N 114.714 114.714 118.596 -3.882 RESID 33 (Y): HA 4.710 4.710 4.669 0.041 RESID 33 (Y): CA 56.742 56.742 55.747 0.995 RESID 33 (Y): CB 41.506 41.506 38.862 2.644 RESID 33 (Y): H 7.727 7.727 7.022 0.705 RESID 34 (D): N 125.197 125.197 119.505 5.692 RESID 34 (D): HA 3.524 3.524 4.647 -1.123 RESID 34 (D): CA 52.353 52.353 55.368 -3.015 RESID 34 (D): CB 37.720 37.720 42.300 -4.580 RESID 34 (D): H 8.630 8.630 8.784 -0.154 RESID 35 (F): N 115.803 115.803 113.776 2.027 RESID 35 (F): HA 5.131 5.131 5.462 -0.331 RESID 35 (F): CA 55.839 55.839 56.537 -0.698 RESID 35 (F): CB 40.751 40.751 43.010 -2.259 RESID 35 (F): H 7.250 7.250 8.048 -0.798 RESID 36 (T): N 113.338 113.338 117.651 -4.313 RESID 36 (T): HA 4.769 4.769 4.629 0.140 RESID 36 (T): CA 58.833 58.833 60.081 -1.248 RESID 36 (T): CB 71.387 71.387 69.662 1.725 RESID 36 (T): H 9.026 9.026 8.860 0.166 RESID 37 (I): N 124.219 124.219 128.538 -4.319 RESID 37 (I): HA 4.676 4.676 4.264 0.412 RESID 37 (I): CA 58.395 58.395 62.122 -3.727 RESID 37 (I): CB 34.649 34.649 37.586 -2.937 RESID 37 (I): H 8.476 8.476 9.008 -0.532 RESID 38 (V): N 124.271 124.271 126.999 -2.728 RESID 38 (V): HA 3.981 3.981 4.275 -0.294 RESID 38 (V): CA 63.144 63.144 63.099 0.045 RESID 38 (V): CB 32.658 32.658 32.930 -0.272 RESID 38 (V): H 8.640 8.640 8.579 0.061 RESID 39 (Q): N 115.210 115.210 116.639 -1.429 RESID 39 (Q): HA 4.378 4.378 4.840 -0.462 RESID 39 (Q): CA 56.197 56.197 54.738 1.459 RESID 39 (Q): CB 33.463 33.463 32.540 0.923 RESID 39 (Q): H 7.305 7.305 7.812 -0.507 RESID 40 (G): N 116.022 116.022 109.855 6.167 RESID 40 (G): CA 45.347 45.347 45.604 -0.257 RESID 40 (G): H 8.851 8.851 8.889 -0.038 RESID 41 (I): N 132.358 132.358 120.270 12.088 RESID 41 (I): HA 4.715 4.715 4.553 0.162 RESID 41 (I): CA 61.575 61.575 58.963 2.612 RESID 41 (I): CB 38.774 38.774 41.546 -2.772 RESID 41 (I): H 8.776 8.776 7.919 0.857 RESID 42 (R): N 123.358 123.358 127.555 -4.197 RESID 42 (R): HA 4.725 4.725 4.674 0.051 RESID 42 (R): CA 54.576 54.576 55.779 -1.203 RESID 42 (R): CB 33.425 33.425 31.442 1.983 RESID 42 (R): H 7.154 7.154 8.400 -1.246 RESID 43 (T): N 115.494 115.494 116.439 -0.945 RESID 43 (T): HA 4.539 4.539 4.500 0.039 RESID 43 (T): CA 61.022 61.022 60.615 0.407 RESID 43 (T): CB 70.577 70.577 69.876 0.701 RESID 43 (T): H 8.519 8.519 8.344 0.175 RESID 44 (V): N 121.526 121.526 116.849 4.677 RESID 44 (V): HA 3.956 3.956 4.230 -0.274 RESID 44 (V): CA 63.977 63.977 63.943 0.034 RESID 44 (V): CB 32.313 32.313 30.998 1.315 RESID 44 (V): H 8.516 8.516 8.298 0.218 RESID 45 (A): N 125.457 125.457 122.606 2.851 RESID 45 (A): HA 4.260 4.260 4.370 -0.110 RESID 45 (A): CA 53.278 53.278 53.538 -0.259 RESID 45 (A): CB 18.641 18.641 19.656 -1.015 RESID 45 (A): H 8.311 8.311 8.006 0.305 RESID 46 (Q): N 118.271 118.271 119.747 -1.476 RESID 46 (Q): HA 4.232 4.232 4.068 0.164 RESID 46 (Q): CA 56.717 56.717 59.577 -2.860 RESID 46 (Q): CB 28.901 28.901 28.730 0.171 RESID 46 (Q): H 8.109 8.109 8.500 -0.391 RESID 47 (S): N 116.127 116.127 114.821 1.306 RESID 47 (S): HA 4.361 4.361 4.254 0.107 RESID 47 (S): CA 59.082 59.082 61.074 -1.992 RESID 47 (S): CB 64.009 64.009 62.851 1.158 RESID 47 (S): H 8.199 8.199 7.885 0.314 RESID 48 (A): N 124.628 124.628 124.754 -0.126 RESID 48 (A): HA 4.253 4.253 4.345 -0.092 RESID 48 (A): CA 53.325 53.325 54.161 -0.836 RESID 48 (A): CB 18.552 18.552 18.768 -0.216 RESID 48 (A): H 8.315 8.315 8.466 -0.151 RESID 49 (Q): N 119.160 119.160 117.096 2.064 RESID 49 (Q): HA 4.232 4.232 4.211 0.021 RESID 49 (Q): CA 56.850 56.850 57.219 -0.369 RESID 49 (Q): CB 28.992 28.992 28.480 0.512 RESID 49 (Q): H 8.153 8.153 7.948 0.205 RESID 50 (N): N 119.112 119.112 120.485 -1.373 RESID 50 (N): HA 4.660 4.660 4.438 0.222 RESID 50 (N): CA 53.572 53.572 56.621 -3.049 RESID 50 (N): CB 38.376 38.376 38.278 0.098 RESID 50 (N): H 8.205 8.205 8.168 0.037 RESID 51 (I): N 120.639 120.639 117.862 2.777 RESID 51 (I): HA 4.095 4.095 4.138 -0.043 RESID 51 (I): CA 61.954 61.954 62.252 -0.298 RESID 51 (I): CB 38.414 38.414 36.007 2.407 RESID 51 (I): H 7.939 7.939 7.363 0.576 RESID 52 (A): N 126.459 126.459 123.960 2.499 RESID 52 (A): HA 4.246 4.246 3.933 0.313 RESID 52 (A): CA 53.189 53.189 54.773 -1.584 RESID 52 (A): CB 18.453 18.453 18.278 0.175 RESID 52 (A): H 8.251 8.251 8.306 -0.055 RESID 53 (N): N 116.801 116.801 116.679 0.122 RESID 53 (N): HA 4.648 4.648 4.565 0.083 RESID 53 (N): CA 53.425 53.425 55.054 -1.629 RESID 53 (N): CB 38.600 38.600 39.108 -0.508 RESID 53 (N): H 8.230 8.230 7.764 0.466 RESID 54 (G): N 108.549 108.549 106.231 2.318 RESID 54 (G): CA 45.746 45.746 45.018 0.728 RESID 54 (G): H 8.191 8.191 7.731 0.460 RESID 55 (T): N 112.528 112.528 115.189 -2.661 RESID 55 (T): HA 4.282 4.282 4.520 -0.238 RESID 55 (T): CA 62.118 62.118 61.145 0.973 RESID 55 (T): CB 69.796 69.796 69.644 0.151 RESID 55 (T): H 8.003 8.003 7.674 0.329 RESID 56 (S): N 116.986 116.986 121.388 -4.402 RESID 56 (S): HA 4.362 4.362 4.336 0.026 RESID 56 (S): CA 58.454 58.454 59.665 -1.211 RESID 56 (S): CB 63.762 63.762 63.000 0.762 RESID 56 (S): H 8.043 8.043 8.425 -0.382 RESID 57 (F): N 121.981 121.981 122.121 -0.140 RESID 57 (F): HA 4.579 4.579 4.271 0.308 RESID 57 (F): CA 57.929 57.929 60.569 -2.640 RESID 57 (F): CB 39.068 39.068 38.920 0.148 RESID 57 (F): H 8.120 8.120 7.913 0.207 RESID 58 (L): N 121.621 121.621 118.176 3.445 RESID 58 (L): HA 4.174 4.174 4.491 -0.317 RESID 58 (L): CA 55.350 55.350 53.895 1.455 RESID 58 (L): CB 42.340 42.340 40.188 2.152 RESID 58 (L): H 7.806 7.806 7.503 0.303 RESID 59 (K): N 120.388 120.388 120.589 -0.201 RESID 59 (K): HA 4.230 4.230 4.075 0.155 RESID 59 (K): CA 55.823 55.823 57.297 -1.474 RESID 59 (K): CB 32.616 32.616 32.734 -0.118 RESID 59 (K): H 8.068 8.068 7.726 0.342 RESID 60 (D): N 121.094 121.094 119.592 1.502 RESID 60 (D): HA 4.828 4.828 4.473 0.355 RESID 60 (D): CA 53.698 53.698 54.657 -0.959 RESID 60 (D): CB 41.652 41.652 39.336 2.316 RESID 60 (D): H 7.959 7.959 8.361 -0.402 RESID 61 (P): HA 4.388 4.388 4.472 -0.084 RESID 61 (P): CA 63.263 63.263 63.114 0.150 RESID 61 (P): CB 31.697 31.697 32.454 -0.757 RESID 62 (S): N 115.353 115.353 115.382 -0.029 RESID 62 (S): HA 4.365 4.365 4.661 -0.296 RESID 62 (S): CA 59.258 59.258 58.047 1.211 RESID 62 (S): CB 63.634 63.634 63.457 0.177 RESID 62 (S): H 8.420 8.420 8.421 -0.001 RESID 63 (K): N 122.360 122.360 121.552 0.808 RESID 63 (K): HA 4.266 4.266 4.255 0.011 RESID 63 (K): CA 56.628 56.628 57.332 -0.704 RESID 63 (K): CB 29.327 29.327 32.799 -3.472 RESID 63 (K): H 8.405 8.405 8.330 0.075 RESID 65 (K): N 125.418 125.418 120.038 5.380 RESID 65 (K): HA 4.146 4.146 4.373 -0.227 RESID 65 (K): CA 63.350 63.350 58.805 4.545 RESID 65 (K): CB 31.891 31.891 32.934 -1.043 RESID 65 (K): H 8.369 8.369 8.854 -0.485 RESID 66 (H): N 121.236 121.236 118.970 2.266 RESID 66 (H): HA 4.545 4.545 4.404 0.141 RESID 66 (H): CA 59.256 59.256 59.308 -0.052 RESID 66 (H): CB 28.619 28.619 29.209 -0.590 RESID 66 (H): H 8.758 8.758 8.776 -0.018 RESID 67 (I): N 120.137 120.137 120.034 0.103 RESID 67 (I): HA 4.372 4.372 3.965 0.407 RESID 67 (I): CA 63.961 63.961 64.040 -0.079 RESID 67 (I): CB 37.935 37.935 36.313 1.622 RESID 67 (I): H 7.849 7.849 8.260 -0.411 RESID 68 (T): N 104.067 104.067 108.928 -4.861 RESID 68 (T): HA 4.397 4.397 4.466 -0.069 RESID 68 (T): CA 61.343 61.343 61.673 -0.330 RESID 68 (T): CB 68.473 68.473 69.415 -0.941 RESID 68 (T): H 7.168 7.168 7.880 -0.712 RESID 69 (G): N 107.308 107.308 109.889 -2.581 RESID 69 (G): CA 46.665 46.665 46.151 0.514 RESID 69 (G): H 7.169 7.169 7.817 -0.648 RESID 70 (D): N 114.629 114.629 117.853 -3.224 RESID 70 (D): HA 4.734 4.734 4.605 0.129 RESID 70 (D): CA 54.627 54.627 53.643 0.984 RESID 70 (D): CB 44.451 44.451 41.191 3.260 RESID 70 (D): H 7.644 7.644 7.831 -0.187 RESID 71 (A): N 118.917 118.917 119.181 -0.264 RESID 71 (A): HA 5.062 5.062 4.973 0.089 RESID 71 (A): CA 51.498 51.498 51.303 0.195 RESID 71 (A): CB 21.994 21.994 21.954 0.040 RESID 71 (A): H 7.529 7.529 7.228 0.301 RESID 72 (I): N 110.818 110.818 113.327 -2.509 RESID 72 (I): HA 5.249 5.249 4.453 0.796 RESID 72 (I): CA 58.821 58.821 60.452 -1.631 RESID 72 (I): CB 43.709 43.709 42.113 1.596 RESID 72 (I): H 8.449 8.449 8.646 -0.197 RESID 73 (D): N 117.790 117.790 121.409 -3.619 RESID 73 (D): HA 6.094 6.094 5.491 0.603 RESID 73 (D): CA 52.090 52.090 53.285 -1.195 RESID 73 (D): CB 42.655 42.655 45.161 -2.506 RESID 73 (D): H 8.442 8.442 8.626 -0.184 RESID 74 (F): N 122.479 122.479 120.453 2.026 RESID 74 (F): HA 6.173 6.173 5.483 0.690 RESID 74 (F): CA 54.775 54.775 56.142 -1.367 RESID 74 (F): CB 44.115 44.115 42.745 1.369 RESID 74 (F): H 9.463 9.463 9.070 0.393 RESID 75 (A): N 118.862 118.862 121.400 -2.538 RESID 75 (A): HA 4.453 4.453 4.347 0.106 RESID 75 (A): CA 50.134 50.134 48.781 1.353 RESID 75 (A): CB 21.020 21.020 21.043 -0.023 RESID 75 (A): H 8.575 8.575 9.132 -0.557 RESID 76 (P): HA 4.466 4.466 4.546 -0.080 RESID 76 (P): CA 62.353 62.353 62.759 -0.406 RESID 76 (P): CB 32.135 32.135 30.889 1.246 RESID 77 (Y): N 126.211 126.211 126.134 0.077 RESID 77 (Y): HA 4.835 4.835 4.619 0.216 RESID 77 (Y): CA 56.830 56.830 58.877 -2.047 RESID 77 (Y): CB 40.384 40.384 40.401 -0.017 RESID 77 (Y): H 8.357 8.357 8.412 -0.055 RESID 78 (I): N 124.613 124.613 125.549 -0.936 RESID 78 (I): HA 4.210 4.210 4.257 -0.047 RESID 78 (I): CA 59.941 59.941 60.421 -0.480 RESID 78 (I): CB 40.652 40.652 41.783 -1.131 RESID 78 (I): H 8.334 8.334 8.996 -0.662 RESID 79 (N): N 126.361 126.361 124.404 1.957 RESID 79 (N): HA 4.339 4.339 4.496 -0.157 RESID 79 (N): CA 53.937 53.937 53.769 0.168 RESID 79 (N): CB 36.887 36.887 38.121 -1.234 RESID 79 (N): H 9.444 9.444 9.115 0.329 RESID 80 (G): N 102.068 102.068 102.958 -0.890 RESID 80 (G): CA 45.663 45.663 45.580 0.083 RESID 80 (G): H 8.240 8.240 8.720 -0.480 RESID 81 (K): N 117.260 117.260 116.395 0.865 RESID 81 (K): HA 4.534 4.534 4.397 0.137 RESID 81 (K): CA 54.226 54.226 53.715 0.511 RESID 81 (K): CB 35.655 35.655 35.096 0.559 RESID 81 (K): H 7.046 7.046 7.441 -0.395 RESID 82 (I): N 122.347 122.347 120.019 2.328 RESID 82 (I): HA 4.091 4.091 3.391 0.700 RESID 82 (I): CA 62.621 62.621 62.070 0.551 RESID 82 (I): CB 37.833 37.833 37.860 -0.027 RESID 82 (I): H 8.418 8.418 8.238 0.180 RESID 83 (D): N 128.498 128.498 127.434 1.064 RESID 83 (D): HA 4.808 4.808 4.764 0.044 RESID 83 (D): CA 51.619 51.619 53.209 -1.590 RESID 83 (D): CB 41.079 41.079 39.971 1.108 RESID 83 (D): H 8.028 8.028 8.203 -0.175 RESID 84 (W): N 121.807 121.807 122.413 -0.606 RESID 84 (W): HA 4.574 4.574 4.650 -0.076 RESID 84 (W): CA 58.456 58.456 58.636 -0.180 RESID 84 (W): CB 30.177 30.177 30.257 -0.080 RESID 84 (W): H 8.081 8.081 7.977 0.104 RESID 85 (N): N 113.227 113.227 115.214 -1.987 RESID 85 (N): HA 4.975 4.975 4.884 0.091 RESID 85 (N): CA 53.430 53.430 53.342 0.088 RESID 85 (N): CB 40.162 40.162 39.655 0.507 RESID 85 (N): H 8.386 8.386 8.203 0.183 RESID 86 (D): N 118.821 118.821 120.800 -1.979 RESID 86 (D): HA 4.813 4.813 4.789 0.024 RESID 86 (D): CA 52.255 52.255 52.653 -0.398 RESID 86 (D): CB 37.613 37.613 40.237 -2.624 RESID 86 (D): H 7.405 7.405 7.923 -0.518 RESID 87 (L): N 127.177 127.177 123.959 3.218 RESID 87 (L): HA 4.055 4.055 4.228 -0.173 RESID 87 (L): CA 58.321 58.321 56.578 1.742 RESID 87 (L): CB 40.887 40.887 42.447 -1.560 RESID 87 (L): H 8.274 8.274 8.547 -0.273 RESID 88 (E): N 114.132 114.132 120.205 -6.073 RESID 88 (E): HA 3.938 3.938 4.017 -0.079 RESID 88 (E): CA 59.437 59.437 59.663 -0.226 RESID 88 (E): CB 27.987 27.987 29.479 -1.492 RESID 88 (E): H 8.257 8.257 8.124 0.133 RESID 89 (A): N 122.075 122.075 120.434 1.641 RESID 89 (A): HA 3.799 3.799 4.321 -0.522 RESID 89 (A): CA 54.703 54.703 54.576 0.127 RESID 89 (A): CB 17.635 17.635 18.004 -0.369 RESID 89 (A): H 7.418 7.418 7.792 -0.374 RESID 90 (F): N 116.551 116.551 119.664 -3.113 RESID 90 (F): HA 4.025 4.025 4.301 -0.276 RESID 90 (F): CA 64.150 64.150 61.121 3.029 RESID 90 (F): CB 38.965 38.965 38.974 -0.009 RESID 90 (F): H 7.777 7.777 7.526 0.251 RESID 91 (W): N 119.390 119.390 120.324 -0.934 RESID 91 (W): HA 4.578 4.578 4.330 0.248 RESID 91 (W): CA 59.217 59.217 61.432 -2.215 RESID 91 (W): CB 29.802 29.802 28.919 0.883 RESID 91 (W): H 7.821 7.821 8.150 -0.329 RESID 92 (A): N 121.275 121.275 121.191 0.084 RESID 92 (A): HA 4.124 4.124 4.116 0.008 RESID 92 (A): CA 55.229 55.229 54.720 0.509 RESID 92 (A): CB 18.870 18.870 18.334 0.536 RESID 92 (A): H 8.242 8.242 7.334 0.908 RESID 93 (V): N 120.454 120.454 118.991 1.463 RESID 93 (V): HA 3.600 3.600 3.774 -0.174 RESID 93 (V): CA 66.424 66.424 64.710 1.714 RESID 93 (V): CB 30.676 30.676 31.430 -0.754 RESID 93 (V): H 8.259 8.259 7.848 0.411 RESID 94 (K): N 122.098 122.098 120.591 1.507 RESID 94 (K): HA 3.690 3.690 3.887 -0.197 RESID 94 (K): CA 60.959 60.959 60.412 0.547 RESID 94 (K): CB 31.484 31.484 32.196 -0.712 RESID 94 (K): H 8.382 8.382 8.764 -0.382 RESID 95 (K): N 118.030 118.030 118.480 -0.450 RESID 95 (K): HA 3.958 3.958 4.267 -0.309 RESID 95 (K): CA 59.212 59.212 59.279 -0.066 RESID 95 (K): CB 31.219 31.219 32.105 -0.886 RESID 95 (K): H 7.957 7.957 7.498 0.459 RESID 96 (A): N 124.359 124.359 121.141 3.218 RESID 96 (A): HA 4.229 4.229 4.087 0.142 RESID 96 (A): CA 55.422 55.422 54.811 0.611 RESID 96 (A): CB 17.148 17.148 18.292 -1.144 RESID 96 (A): H 7.668 7.668 7.442 0.226 RESID 97 (F): N 117.446 117.446 119.262 -1.816 RESID 97 (F): HA 3.883 3.883 4.124 -0.241 RESID 97 (F): CA 63.187 63.187 62.275 0.912 RESID 97 (F): CB 40.401 40.401 39.320 1.081 RESID 97 (F): H 8.369 8.369 8.136 0.233 RESID 98 (E): N 119.148 119.148 118.078 1.070 RESID 98 (E): HA 4.140 4.140 3.964 0.176 RESID 98 (E): CA 59.610 59.610 59.028 0.582 RESID 98 (E): CB 29.444 29.444 29.033 0.411 RESID 98 (E): H 8.821 8.821 8.181 0.640 RESID 99 (Q): N 120.727 120.727 118.409 2.318 RESID 99 (Q): HA 4.061 4.061 4.176 -0.115 RESID 99 (Q): CA 59.130 59.130 58.119 1.011 RESID 99 (Q): CB 27.524 27.524 28.630 -1.105 RESID 99 (Q): H 8.436 8.436 8.028 0.408 RESID 100 (A): N 122.603 122.603 121.784 0.819 RESID 100 (A): HA 3.886 3.886 4.434 -0.548 RESID 100 (A): CA 55.399 55.399 54.313 1.086 RESID 100 (A): CB 19.472 19.472 18.273 1.199 RESID 100 (A): H 8.433 8.433 8.094 0.339 RESID 101 (G): N 104.253 104.253 106.643 -2.390 RESID 101 (G): CA 47.843 47.843 46.696 1.147 RESID 101 (G): H 9.035 9.035 8.147 0.888 RESID 102 (K): N 121.912 121.912 121.493 0.419 RESID 102 (K): HA 4.116 4.116 4.094 0.022 RESID 102 (K): CA 59.314 59.314 58.880 0.434 RESID 102 (K): CB 32.179 32.179 32.139 0.040 RESID 102 (K): H 7.928 7.928 7.467 0.461 RESID 103 (E): N 119.382 119.382 119.054 0.328 RESID 103 (E): HA 3.989 3.989 4.188 -0.199 RESID 103 (E): CA 59.093 59.093 58.301 0.792 RESID 103 (E): CB 30.127 30.127 29.585 0.542 RESID 103 (E): H 8.406 8.406 7.683 0.723 RESID 104 (L): N 115.551 115.551 119.173 -3.622 RESID 104 (L): HA 4.360 4.360 4.358 0.002 RESID 104 (L): CA 55.185 55.185 55.471 -0.286 RESID 104 (L): CB 43.105 43.105 42.362 0.743 RESID 104 (L): H 7.999 7.999 8.199 -0.200 RESID 105 (G): N 110.561 110.561 107.015 3.546 RESID 105 (G): CA 46.480 46.480 45.950 0.530 RESID 105 (G): H 7.898 7.898 7.638 0.260 RESID 106 (I): N 121.745 121.745 121.297 0.448 RESID 106 (I): HA 4.227 4.227 4.042 0.185 RESID 106 (I): CA 59.717 59.717 60.652 -0.935 RESID 106 (I): CB 41.096 41.096 39.068 2.028 RESID 106 (I): H 8.428 8.428 7.298 1.130 RESID 107 (K): N 127.736 127.736 126.579 1.157 RESID 107 (K): HA 4.275 4.275 4.182 0.093 RESID 107 (K): CA 57.224 57.224 57.820 -0.596 RESID 107 (K): CB 32.752 32.752 32.945 -0.193 RESID 107 (K): H 8.489 8.489 8.507 -0.018 RESID 108 (L): N 122.881 122.881 121.528 1.353 RESID 108 (L): HA 5.235 5.235 4.411 0.824 RESID 108 (L): CA 53.287 53.287 54.844 -1.557 RESID 108 (L): CB 47.016 47.016 44.356 2.660 RESID 108 (L): H 8.049 8.049 8.049 0.000 RESID 109 (R): N 120.726 120.726 123.640 -2.914 RESID 109 (R): HA 4.438 4.438 4.021 0.417 RESID 109 (R): CA 55.193 55.193 55.439 -0.246 RESID 109 (R): CB 33.519 33.519 34.962 -1.443 RESID 109 (R): H 8.736 8.736 7.957 0.779 RESID 110 (F): N 121.516 121.516 118.628 2.888 RESID 110 (F): HA 5.303 5.303 5.018 0.285 RESID 110 (F): CA 56.644 56.644 56.248 0.396 RESID 110 (F): CB 40.602 40.602 39.806 0.796 RESID 110 (F): H 8.707 8.707 8.365 0.342 RESID 111 (G): N 108.992 108.992 111.740 -2.748 RESID 111 (G): CA 45.604 45.604 45.099 0.505 RESID 111 (G): H 7.819 7.819 8.902 -1.083 RESID 112 (A): N 111.448 111.448 126.580 -15.132 RESID 112 (A): HA 3.858 3.858 4.502 -0.644 RESID 112 (A): CA 52.083 52.083 52.664 -0.581 RESID 112 (A): CB 18.655 18.655 20.043 -1.387 RESID 112 (A): H 7.945 7.945 8.002 -0.057 RESID 113 (D): N 106.770 106.770 120.692 -13.922 RESID 113 (D): HA 5.157 5.157 4.291 0.866 RESID 113 (D): CA 52.285 52.285 57.963 -5.678 RESID 113 (D): CB 41.465 41.465 40.643 0.822 RESID 113 (D): H 7.000 7.000 8.855 -1.855 RESID 114 (W): N 119.829 119.829 118.900 0.929 RESID 114 (W): HA 4.184 4.184 4.270 -0.086 RESID 114 (W): CA 61.455 61.455 60.258 1.197 RESID 114 (W): CB 26.427 26.427 29.104 -2.676 RESID 114 (W): H 7.589 7.589 8.153 -0.564 RESID 115 (N): N 117.900 117.900 118.281 -0.381 RESID 115 (N): HA 4.548 4.548 4.637 -0.089 RESID 115 (N): CA 55.955 55.955 54.961 0.994 RESID 115 (N): CB 36.818 36.818 38.206 -1.388 RESID 115 (N): H 9.503 9.503 7.978 1.525 RESID 116 (A): N 123.758 123.758 121.866 1.892 RESID 116 (A): HA 4.181 4.181 3.961 0.220 RESID 116 (A): CA 53.111 53.111 54.106 -0.995 RESID 116 (A): CB 16.596 16.596 17.849 -1.253 RESID 116 (A): H 8.079 8.079 7.453 0.626 RESID 117 (S): N 116.009 116.009 113.657 2.352 RESID 117 (S): HA 4.417 4.417 4.174 0.243 RESID 117 (S): CA 59.433 59.433 60.422 -0.989 RESID 117 (S): CB 65.026 65.026 63.415 1.611 RESID 117 (S): H 9.460 9.460 7.684 1.776 RESID 118 (G): N 115.031 115.031 108.983 6.048 RESID 118 (G): CA 45.197 45.197 45.069 0.128 RESID 118 (G): H 10.733 10.733 7.826 2.907 RESID 119 (D): N 116.435 116.435 120.620 -4.185 RESID 119 (D): HA 4.590 4.590 4.687 -0.097 RESID 119 (D): CA 53.181 53.181 54.234 -1.054 RESID 119 (D): CB 43.864 43.864 41.341 2.523 RESID 119 (D): H 7.770 7.770 7.854 -0.084 RESID 120 (Y): N 120.253 120.253 119.922 0.331 RESID 120 (Y): HA 6.088 6.088 4.343 1.745 RESID 120 (Y): CA 56.003 56.003 58.435 -2.432 RESID 120 (Y): CB 40.371 40.371 39.966 0.405 RESID 120 (Y): H 6.801 6.801 8.400 -1.599 RESID 121 (H): HA 4.537 4.537 4.257 0.280 RESID 121 (H): CA 59.002 59.002 59.076 -0.074 RESID 121 (H): CB 27.950 27.950 29.705 -1.755 RESID 122 (D): N 111.622 111.622 116.173 -4.551 RESID 122 (D): HA 4.815 4.815 4.491 0.324 RESID 122 (D): CA 51.612 51.612 55.021 -3.409 RESID 122 (D): CB 36.980 36.980 41.445 -4.465 RESID 122 (D): H 8.154 8.154 7.569 0.585 RESID 124 (I): N 119.763 119.763 117.455 2.308 RESID 124 (I): HA 3.843 3.843 3.877 -0.034 RESID 124 (I): CA 64.714 64.714 63.456 1.258 RESID 124 (I): CB 36.859 36.859 37.814 -0.955 RESID 124 (I): H 7.639 7.639 8.423 -0.784 RESID 125 (K): N 121.010 121.010 117.794 3.216 RESID 125 (K): HA 4.109 4.109 4.154 -0.045 RESID 125 (K): CA 59.241 59.241 57.787 1.454 RESID 125 (K): CB 31.985 31.985 31.827 0.158 RESID 125 (K): H 7.739 7.739 8.229 -0.490 RESID 126 (R): N 115.276 115.276 117.012 -1.736 RESID 126 (R): HA 4.338 4.338 4.425 -0.087 RESID 126 (R): CA 57.189 57.189 55.982 1.207 RESID 126 (R): CB 31.015 31.015 31.649 -0.634 RESID 126 (R): H 7.904 7.904 7.343 0.561 RESID 127 (G): N 107.767 107.767 109.541 -1.774 RESID 127 (G): CA 45.822 45.822 45.852 -0.030 RESID 127 (G): H 7.912 7.912 8.371 -0.459 RESID 128 (T): N 107.570 107.570 112.389 -4.819 RESID 128 (T): HA 4.252 4.252 4.400 -0.148 RESID 128 (T): CA 60.620 60.620 60.425 0.195 RESID 128 (T): CB 69.224 69.224 70.248 -1.024 RESID 128 (T): H 8.121 8.121 7.474 0.647 RESID 129 (Y): N 123.143 123.143 122.328 0.815 RESID 129 (Y): HA 4.173 4.173 4.680 -0.507 RESID 129 (Y): CA 61.448 61.448 57.712 3.736 RESID 129 (Y): CB 38.796 38.796 38.830 -0.034 RESID 129 (Y): H 7.209 7.209 8.721 -1.512 RESID 130 (D): N 117.930 117.930 122.379 -4.449 RESID 130 (D): HA 4.641 4.641 4.427 0.214 RESID 130 (D): CA 53.440 53.440 55.878 -2.438 RESID 130 (D): CB 43.221 43.221 39.989 3.232 RESID 130 (D): H 8.216 8.216 7.407 0.809 RESID 132 (G): N 107.481 107.481 111.046 -3.565 RESID 132 (G): CA 44.013 44.013 45.098 -1.085 RESID 132 (G): H 8.304 8.304 7.337 0.967 RESID 133 (H): N 117.609 117.609 121.306 -3.697 RESID 133 (H): HA 5.430 5.430 4.620 0.810 RESID 133 (H): CA 57.155 57.155 57.075 0.080 RESID 133 (H): CB 31.667 31.667 29.817 1.850 RESID 133 (H): H 6.942 6.942 7.294 -0.352 RESID 134 (V): N 133.201 133.201 122.154 11.047 RESID 134 (V): HA 4.254 4.254 5.087 -0.833 RESID 134 (V): CA 61.676 61.676 59.899 1.777 RESID 134 (V): CB 34.775 34.775 33.370 1.405 RESID 134 (V): H 9.127 9.127 8.053 1.074 RESID 135 (E): N 119.904 119.904 123.793 -3.889 RESID 135 (E): HA 5.458 5.458 5.026 0.432 RESID 135 (E): CA 52.126 52.126 53.345 -1.219 RESID 135 (E): CB 34.550 34.550 32.842 1.708 RESID 135 (E): H 8.501 8.501 8.053 0.448 RESID 136 (L): N 119.357 119.357 122.421 -3.064 RESID 136 (L): HA 4.432 4.432 4.259 0.173 RESID 136 (L): CA 54.772 54.772 56.333 -1.561 RESID 136 (L): CB 42.524 42.524 42.494 0.030 RESID 136 (L): H 8.280 8.280 8.622 -0.342 N HA C CA CB H RESID 4 (K): -1.305 0.386 ----- 0.739 0.461 1.113 RESID 5 (F): 4.302 0.333 ----- 0.934 0.113 0.830 RESID 6 (G): -2.637 ----- ----- -0.737 ----- 0.111 RESID 7 (K): -0.836 -0.123 ----- 0.698 -0.078 0.027 RESID 8 (N): 2.367 0.014 ----- 0.514 -0.930 0.659 RESID 9 (S): 2.401 -0.030 ----- 1.634 -0.035 0.090 RESID 10 (E): 0.769 -0.060 ----- -0.480 -1.097 0.151 RESID 11 (K): 1.411 -0.074 ----- 0.738 -0.016 0.598 RESID 12 (Q): -5.157 0.030 ----- -1.542 -0.220 -0.517 RESID 13 (L): 3.089 -0.375 ----- 0.731 1.907 0.529 RESID 14 (A): -3.235 -0.238 ----- -0.095 -0.925 0.108 RESID 15 (T): -5.487 0.020 ----- 1.250 0.418 0.064 RESID 16 (V): -10.005 1.037 ----- -3.955 -0.018 -0.141 RESID 17 (K): -7.734 -0.125 ----- -2.433 1.686 0.120 RESID 18 (P): ----- -0.367 ----- 2.757 -0.072 ----- RESID 19 (E): 0.391 -0.502 ----- 4.667 -0.150 0.991 RESID 20 (L): -0.629 0.224 ----- -1.683 1.087 -0.669 RESID 21 (Q): 0.232 -0.137 ----- 1.497 0.070 -0.789 RESID 22 (K): -3.531 -0.052 ----- 0.317 0.473 0.320 RESID 23 (V): -1.181 -0.080 ----- 0.362 0.555 0.101 RESID 24 (A): -0.121 0.477 ----- 0.011 -0.393 0.695 RESID 25 (R): -3.923 -0.001 ----- 0.790 -0.969 -0.108 RESID 26 (R): 0.396 0.253 ----- -1.953 -1.171 -0.378 RESID 27 (A): -0.739 -0.281 ----- 0.357 -1.852 0.625 RESID 28 (L): -0.565 -0.111 ----- -0.339 -1.645 -0.311 RESID 29 (E): -2.744 -0.098 ----- 0.500 -0.570 -0.378 RESID 30 (L): -1.883 0.274 ----- -1.429 2.026 -0.676 RESID 31 (S): 1.827 0.356 ----- -1.425 1.356 -0.148 RESID 32 (P): ----- 0.367 ----- -0.603 -0.384 ----- RESID 33 (Y): -3.882 0.041 ----- 0.995 2.644 0.705 RESID 34 (D): 5.692 -1.123 ----- -3.015 -4.580 -0.154 RESID 35 (F): 2.027 -0.331 ----- -0.698 -2.259 -0.798 RESID 36 (T): -4.313 0.140 ----- -1.248 1.725 0.166 RESID 37 (I): -4.319 0.412 ----- -3.727 -2.937 -0.532 RESID 38 (V): -2.728 -0.294 ----- 0.045 -0.272 0.061 RESID 39 (Q): -1.429 -0.462 ----- 1.459 0.923 -0.507 RESID 40 (G): 6.167 ----- ----- -0.257 ----- -0.038 RESID 41 (I): 12.088 0.162 ----- 2.612 -2.772 0.857 RESID 42 (R): -4.197 0.051 ----- -1.203 1.983 -1.246 RESID 43 (T): -0.945 0.039 ----- 0.407 0.701 0.175 RESID 44 (V): 4.677 -0.274 ----- 0.034 1.315 0.218 RESID 45 (A): 2.851 -0.110 ----- -0.259 -1.015 0.305 RESID 46 (Q): -1.476 0.164 ----- -2.860 0.171 -0.391 RESID 47 (S): 1.306 0.107 ----- -1.992 1.158 0.314 RESID 48 (A): -0.126 -0.092 ----- -0.836 -0.216 -0.151 RESID 49 (Q): 2.064 0.021 ----- -0.369 0.512 0.205 RESID 50 (N): -1.373 0.222 ----- -3.049 0.098 0.037 RESID 51 (I): 2.777 -0.043 ----- -0.298 2.407 0.576 RESID 52 (A): 2.499 0.313 ----- -1.584 0.175 -0.055 RESID 53 (N): 0.122 0.083 ----- -1.629 -0.508 0.466 RESID 54 (G): 2.318 ----- ----- 0.728 ----- 0.460 RESID 55 (T): -2.661 -0.238 ----- 0.973 0.151 0.329 RESID 56 (S): -4.402 0.026 ----- -1.211 0.762 -0.382 RESID 57 (F): -0.140 0.308 ----- -2.640 0.148 0.207 RESID 58 (L): 3.445 -0.317 ----- 1.455 2.152 0.303 RESID 59 (K): -0.201 0.155 ----- -1.474 -0.118 0.342 RESID 60 (D): 1.502 0.355 ----- -0.959 2.316 -0.402 RESID 61 (P): ----- -0.084 ----- 0.150 -0.757 ----- RESID 62 (S): -0.029 -0.296 ----- 1.211 0.177 -0.001 RESID 63 (K): 0.808 0.011 ----- -0.704 -3.472 0.075 RESID 65 (K): 5.380 -0.227 ----- 4.545 -1.043 -0.485 RESID 66 (H): 2.266 0.141 ----- -0.052 -0.590 -0.018 RESID 67 (I): 0.103 0.407 ----- -0.079 1.622 -0.411 RESID 68 (T): -4.861 -0.069 ----- -0.330 -0.941 -0.712 RESID 69 (G): -2.581 ----- ----- 0.514 ----- -0.648 RESID 70 (D): -3.224 0.129 ----- 0.984 3.260 -0.187 RESID 71 (A): -0.264 0.089 ----- 0.195 0.040 0.301 RESID 72 (I): -2.509 0.796 ----- -1.631 1.596 -0.197 RESID 73 (D): -3.619 0.603 ----- -1.195 -2.506 -0.184 RESID 74 (F): 2.026 0.690 ----- -1.367 1.369 0.393 RESID 75 (A): -2.538 0.106 ----- 1.353 -0.023 -0.557 RESID 76 (P): ----- -0.080 ----- -0.406 1.246 ----- RESID 77 (Y): 0.077 0.216 ----- -2.047 -0.017 -0.055 RESID 78 (I): -0.936 -0.047 ----- -0.480 -1.131 -0.662 RESID 79 (N): 1.957 -0.157 ----- 0.168 -1.234 0.329 RESID 80 (G): -0.890 ----- ----- 0.083 ----- -0.480 RESID 81 (K): 0.865 0.137 ----- 0.511 0.559 -0.395 RESID 82 (I): 2.328 0.700 ----- 0.551 -0.027 0.180 RESID 83 (D): 1.064 0.044 ----- -1.590 1.108 -0.175 RESID 84 (W): -0.606 -0.076 ----- -0.180 -0.080 0.104 RESID 85 (N): -1.987 0.091 ----- 0.088 0.507 0.183 RESID 86 (D): -1.979 0.024 ----- -0.398 -2.624 -0.518 RESID 87 (L): 3.218 -0.173 ----- 1.742 -1.560 -0.273 RESID 88 (E): -6.073 -0.079 ----- -0.226 -1.492 0.133 RESID 89 (A): 1.641 -0.522 ----- 0.127 -0.369 -0.374 RESID 90 (F): -3.113 -0.276 ----- 3.029 -0.009 0.251 RESID 91 (W): -0.934 0.248 ----- -2.215 0.883 -0.329 RESID 92 (A): 0.084 0.008 ----- 0.509 0.536 0.908 RESID 93 (V): 1.463 -0.174 ----- 1.714 -0.754 0.411 RESID 94 (K): 1.507 -0.197 ----- 0.547 -0.712 -0.382 RESID 95 (K): -0.450 -0.309 ----- -0.066 -0.886 0.459 RESID 96 (A): 3.218 0.142 ----- 0.611 -1.144 0.226 RESID 97 (F): -1.816 -0.241 ----- 0.912 1.081 0.233 RESID 98 (E): 1.070 0.176 ----- 0.582 0.411 0.640 RESID 99 (Q): 2.318 -0.115 ----- 1.011 -1.105 0.408 RESID 100 (A): 0.819 -0.548 ----- 1.086 1.199 0.339 RESID 101 (G): -2.390 ----- ----- 1.147 ----- 0.888 RESID 102 (K): 0.419 0.022 ----- 0.434 0.040 0.461 RESID 103 (E): 0.328 -0.199 ----- 0.792 0.542 0.723 RESID 104 (L): -3.622 0.002 ----- -0.286 0.743 -0.200 RESID 105 (G): 3.546 ----- ----- 0.530 ----- 0.260 RESID 106 (I): 0.448 0.185 ----- -0.935 2.028 1.130 RESID 107 (K): 1.157 0.093 ----- -0.596 -0.193 -0.018 RESID 108 (L): 1.353 0.824 ----- -1.557 2.660 0.000 RESID 109 (R): -2.914 0.417 ----- -0.246 -1.443 0.779 RESID 110 (F): 2.888 0.285 ----- 0.396 0.796 0.342 RESID 111 (G): -2.748 ----- ----- 0.505 ----- -1.083 RESID 112 (A): -15.132 -0.644 ----- -0.581 -1.387 -0.057 RESID 113 (D): -13.922 0.866 ----- -5.678 0.822 -1.855 RESID 114 (W): 0.929 -0.086 ----- 1.197 -2.676 -0.564 RESID 115 (N): -0.381 -0.089 ----- 0.994 -1.388 1.525 RESID 116 (A): 1.892 0.220 ----- -0.995 -1.253 0.626 RESID 117 (S): 2.352 0.243 ----- -0.989 1.611 1.776 RESID 118 (G): 6.048 ----- ----- 0.128 ----- 2.907 RESID 119 (D): -4.185 -0.097 ----- -1.054 2.523 -0.084 RESID 120 (Y): 0.331 1.745 ----- -2.432 0.405 -1.599 RESID 121 (H): ----- 0.280 ----- -0.074 -1.755 ----- RESID 122 (D): -4.551 0.324 ----- -3.409 -4.465 0.585 RESID 124 (I): 2.308 -0.034 ----- 1.258 -0.955 -0.784 RESID 125 (K): 3.216 -0.045 ----- 1.454 0.158 -0.490 RESID 126 (R): -1.736 -0.087 ----- 1.207 -0.634 0.561 RESID 127 (G): -1.774 ----- ----- -0.030 ----- -0.459 RESID 128 (T): -4.819 -0.148 ----- 0.195 -1.024 0.647 RESID 129 (Y): 0.815 -0.507 ----- 3.736 -0.034 -1.512 RESID 130 (D): -4.449 0.214 ----- -2.438 3.232 0.809 RESID 132 (G): -3.565 ----- ----- -1.085 ----- 0.967 RESID 133 (H): -3.697 0.810 ----- 0.080 1.850 -0.352 RESID 134 (V): 11.047 -0.833 ----- 1.777 1.405 1.074 RESID 135 (E): -3.889 0.432 ----- -1.219 1.708 0.448 RESID 136 (L): -3.064 0.173 ----- -1.561 0.030 -0.342 DATA CS_STAT_INFO N RMS: 3.722 ppm Count: 126 Average Difference: 0.471 +/- 3.707 ppm DATA CS_STAT_INFO HA RMS: 0.371 ppm Count: 140 Average Difference: -0.056 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.556 ppm Count: 131 Average Difference: 0.154 +/- 1.554 ppm DATA CS_STAT_INFO CB RMS: 1.449 ppm Count: 120 Average Difference: -0.006 +/- 1.455 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 126 Average Difference: -0.081 +/- 0.642 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (F): N 121.785 121.785 119.067 2.718 RESID 3 (F): HA 4.792 4.792 4.346 0.446 RESID 3 (F): CA 56.407 56.407 57.746 -1.339 RESID 3 (F): CB 40.111 40.111 40.052 0.059 RESID 3 (F): H 8.534 8.534 7.944 0.590 RESID 4 (K): N 119.409 119.409 120.307 -0.898 RESID 4 (K): HA 4.452 4.452 4.022 0.430 RESID 4 (K): CA 54.774 54.774 53.899 0.875 RESID 4 (K): CB 35.710 35.710 35.090 0.620 RESID 4 (K): H 8.367 8.367 7.186 1.181 RESID 5 (F): N 124.495 124.495 120.290 4.205 RESID 5 (F): HA 4.873 4.873 4.531 0.342 RESID 5 (F): CA 58.636 58.636 57.855 0.781 RESID 5 (F): CB 39.217 39.217 39.053 0.164 RESID 5 (F): H 8.603 8.603 7.721 0.882 RESID 6 (G): N 108.622 108.622 111.653 -3.031 RESID 6 (G): CA 43.819 43.819 44.674 -0.855 RESID 6 (G): H 8.559 8.559 8.481 0.078 RESID 7 (K): N 119.341 119.341 120.191 -0.850 RESID 7 (K): HA 3.958 3.958 4.069 -0.111 RESID 7 (K): CA 60.087 60.087 59.340 0.747 RESID 7 (K): CB 32.399 32.399 32.450 -0.051 RESID 7 (K): H 8.692 8.692 8.636 0.056 RESID 8 (N): N 118.555 118.555 116.846 1.709 RESID 8 (N): HA 4.551 4.551 4.643 -0.092 RESID 8 (N): CA 56.776 56.776 55.947 0.829 RESID 8 (N): CB 36.961 36.961 38.004 -1.043 RESID 8 (N): H 9.185 9.185 8.524 0.661 RESID 9 (S): N 118.632 118.632 117.210 1.422 RESID 9 (S): HA 4.283 4.283 4.247 0.036 RESID 9 (S): CA 62.790 62.790 61.023 1.767 RESID 9 (S): CB 62.790 62.790 62.988 -0.198 RESID 9 (S): H 8.076 8.076 8.098 -0.022 RESID 10 (E): N 120.882 120.882 120.547 0.335 RESID 10 (E): HA 3.977 3.977 4.003 -0.026 RESID 10 (E): CA 59.409 59.409 59.822 -0.413 RESID 10 (E): CB 28.556 28.556 29.628 -1.073 RESID 10 (E): H 8.351 8.351 8.139 0.212 RESID 11 (K): N 120.030 120.030 118.068 1.962 RESID 11 (K): HA 4.056 4.056 4.105 -0.049 RESID 11 (K): CA 59.477 59.477 58.714 0.763 RESID 11 (K): CB 32.032 32.032 31.939 0.093 RESID 11 (K): H 7.937 7.937 7.386 0.551 RESID 12 (Q): N 114.749 114.749 120.025 -5.276 RESID 12 (Q): HA 4.147 4.147 4.096 0.051 RESID 12 (Q): CA 57.373 57.373 59.132 -1.759 RESID 12 (Q): CB 28.511 28.511 28.741 -0.231 RESID 12 (Q): H 7.562 7.562 8.063 -0.501 RESID 13 (L): N 121.751 121.751 118.168 3.583 RESID 13 (L): HA 3.880 3.880 4.233 -0.353 RESID 13 (L): CA 57.080 57.080 56.107 0.973 RESID 13 (L): CB 42.413 42.413 40.346 2.067 RESID 13 (L): H 8.725 8.725 8.058 0.667 RESID 14 (A): N 116.323 116.323 119.803 -3.480 RESID 14 (A): HA 4.070 4.070 4.250 -0.180 RESID 14 (A): CA 53.706 53.706 53.767 -0.061 RESID 14 (A): CB 18.020 18.020 18.867 -0.847 RESID 14 (A): H 7.574 7.574 7.408 0.166 RESID 15 (T): N 104.034 104.034 110.792 -6.758 RESID 15 (T): HA 4.431 4.431 4.378 0.053 RESID 15 (T): CA 62.381 62.381 61.740 0.641 RESID 15 (T): CB 70.327 70.327 69.816 0.511 RESID 15 (T): H 7.326 7.326 7.374 -0.048 RESID 16 (V): N 112.438 112.438 123.342 -10.904 RESID 16 (V): HA 4.922 4.922 3.873 1.049 RESID 16 (V): CA 59.661 59.661 63.581 -3.920 RESID 16 (V): CB 32.989 32.989 33.172 -0.183 RESID 16 (V): H 7.164 7.164 7.203 -0.039 RESID 17 (K): N 120.729 120.729 129.476 -8.747 RESID 17 (K): HA 4.230 4.230 4.323 -0.093 RESID 17 (K): CA 55.486 55.486 57.965 -2.479 RESID 17 (K): CB 32.079 32.079 30.663 1.416 RESID 17 (K): H 8.907 8.907 8.648 0.259 RESID 18 (P): HA 4.130 4.130 4.438 -0.308 RESID 18 (P): CA 65.813 65.813 63.111 2.702 RESID 18 (P): CB 31.864 31.864 31.975 -0.111 RESID 19 (E): N 117.608 117.608 117.474 0.134 RESID 19 (E): HA 4.011 4.011 4.431 -0.420 RESID 19 (E): CA 61.031 61.031 56.479 4.552 RESID 19 (E): CB 29.117 29.117 29.326 -0.209 RESID 19 (E): H 9.714 9.714 8.700 1.014 RESID 20 (L): N 117.938 117.938 118.950 -1.012 RESID 20 (L): HA 4.258 4.258 3.958 0.300 RESID 20 (L): CA 56.261 56.261 58.164 -1.903 RESID 20 (L): CB 41.894 41.894 40.828 1.066 RESID 20 (L): H 7.188 7.188 7.916 -0.728 RESID 21 (Q): N 118.367 118.367 118.349 0.018 RESID 21 (Q): HA 3.831 3.831 3.974 -0.143 RESID 21 (Q): CA 60.100 60.100 58.710 1.390 RESID 21 (Q): CB 27.745 27.745 27.517 0.228 RESID 21 (Q): H 7.805 7.805 8.479 -0.674 RESID 22 (K): N 116.715 116.715 120.220 -3.505 RESID 22 (K): HA 3.962 3.962 3.966 -0.004 RESID 22 (K): CA 59.816 59.816 59.550 0.266 RESID 22 (K): CB 32.520 32.520 32.013 0.507 RESID 22 (K): H 8.143 8.143 8.177 -0.034 RESID 23 (V): N 118.397 118.397 119.413 -1.016 RESID 23 (V): HA 3.591 3.591 3.552 0.039 RESID 23 (V): CA 66.313 66.313 66.054 0.259 RESID 23 (V): CB 31.529 31.529 30.941 0.588 RESID 23 (V): H 7.715 7.715 7.533 0.182 RESID 24 (A): N 121.929 121.929 121.924 0.005 RESID 24 (A): HA 4.024 4.024 3.518 0.506 RESID 24 (A): CA 55.444 55.444 55.417 0.027 RESID 24 (A): CB 18.086 18.086 18.535 -0.449 RESID 24 (A): H 8.307 8.307 7.448 0.859 RESID 25 (R): N 114.491 114.491 118.411 -3.920 RESID 25 (R): HA 4.114 4.114 4.137 -0.023 RESID 25 (R): CA 60.717 60.717 59.909 0.808 RESID 25 (R): CB 29.257 29.257 30.234 -0.977 RESID 25 (R): H 8.224 8.224 8.304 -0.080 RESID 26 (R): N 119.944 119.944 119.580 0.364 RESID 26 (R): HA 4.223 4.223 3.983 0.240 RESID 26 (R): CA 57.097 57.097 58.966 -1.869 RESID 26 (R): CB 28.888 28.888 29.920 -1.032 RESID 26 (R): H 7.703 7.703 8.167 -0.464 RESID 27 (A): N 122.041 122.041 122.417 -0.376 RESID 27 (A): HA 3.611 3.611 3.948 -0.337 RESID 27 (A): CA 55.249 55.249 54.892 0.357 RESID 27 (A): CB 15.829 15.829 17.801 -1.972 RESID 27 (A): H 8.754 8.754 8.079 0.675 RESID 28 (L): N 117.421 117.421 118.047 -0.626 RESID 28 (L): HA 4.053 4.053 4.087 -0.034 RESID 28 (L): CA 57.757 57.757 58.492 -0.735 RESID 28 (L): CB 40.351 40.351 41.982 -1.631 RESID 28 (L): H 7.657 7.657 8.003 -0.346 RESID 29 (E): N 114.911 114.911 117.687 -2.776 RESID 29 (E): HA 4.023 4.023 4.126 -0.103 RESID 29 (E): CA 58.489 58.489 58.031 0.458 RESID 29 (E): CB 29.540 29.540 30.070 -0.530 RESID 29 (E): H 7.039 7.039 7.383 -0.344 RESID 30 (L): N 117.166 117.166 119.813 -2.647 RESID 30 (L): HA 4.281 4.281 4.022 0.259 RESID 30 (L): CA 55.266 55.266 56.976 -1.710 RESID 30 (L): CB 44.403 44.403 42.299 2.104 RESID 30 (L): H 7.353 7.353 8.022 -0.669 RESID 31 (S): N 116.260 116.260 112.983 3.277 RESID 31 (S): HA 4.557 4.557 4.259 0.298 RESID 31 (S): CA 55.723 55.723 57.827 -2.104 RESID 31 (S): CB 65.560 65.560 63.966 1.594 RESID 31 (S): H 7.742 7.742 7.810 -0.068 RESID 32 (P): HA 4.609 4.609 4.247 0.362 RESID 32 (P): CA 63.483 63.483 63.920 -0.437 RESID 32 (P): CB 31.236 31.236 31.725 -0.489 RESID 33 (Y): N 114.714 114.714 118.506 -3.792 RESID 33 (Y): HA 4.710 4.710 4.663 0.047 RESID 33 (Y): CA 56.742 56.742 56.100 0.642 RESID 33 (Y): CB 41.506 41.506 39.402 2.104 RESID 33 (Y): H 7.727 7.727 7.456 0.271 RESID 34 (D): N 125.197 125.197 120.855 4.342 RESID 34 (D): HA 3.524 3.524 4.587 -1.063 RESID 34 (D): CA 52.353 52.353 55.687 -3.334 RESID 34 (D): CB 37.720 37.720 42.029 -4.309 RESID 34 (D): H 8.630 8.630 8.934 -0.304 RESID 35 (F): N 115.803 115.803 113.223 2.580 RESID 35 (F): HA 5.131 5.131 5.453 -0.322 RESID 35 (F): CA 55.839 55.839 56.491 -0.652 RESID 35 (F): CB 40.751 40.751 42.886 -2.135 RESID 35 (F): H 7.250 7.250 7.987 -0.737 RESID 36 (T): N 113.338 113.338 118.043 -4.705 RESID 36 (T): HA 4.769 4.769 4.639 0.130 RESID 36 (T): CA 58.833 58.833 60.052 -1.219 RESID 36 (T): CB 71.387 71.387 69.859 1.528 RESID 36 (T): H 9.026 9.026 8.827 0.199 RESID 37 (I): N 124.219 124.219 128.333 -4.114 RESID 37 (I): HA 4.676 4.676 4.264 0.412 RESID 37 (I): CA 58.395 58.395 62.150 -3.755 RESID 37 (I): CB 34.649 34.649 37.782 -3.133 RESID 37 (I): H 8.476 8.476 9.112 -0.636 RESID 38 (V): N 124.271 124.271 126.740 -2.469 RESID 38 (V): HA 3.981 3.981 4.213 -0.232 RESID 38 (V): CA 63.144 63.144 64.012 -0.868 RESID 38 (V): CB 32.658 32.658 33.005 -0.347 RESID 38 (V): H 8.640 8.640 8.575 0.065 RESID 39 (Q): N 115.210 115.210 116.170 -0.960 RESID 39 (Q): HA 4.378 4.378 4.826 -0.448 RESID 39 (Q): CA 56.197 56.197 55.541 0.656 RESID 39 (Q): CB 33.463 33.463 32.654 0.809 RESID 39 (Q): H 7.305 7.305 7.770 -0.465 RESID 40 (G): N 116.022 116.022 109.382 6.640 RESID 40 (G): CA 45.347 45.347 45.040 0.307 RESID 40 (G): H 8.851 8.851 8.588 0.263 RESID 41 (I): N 132.358 132.358 120.013 12.345 RESID 41 (I): HA 4.715 4.715 4.472 0.243 RESID 41 (I): CA 61.575 61.575 59.035 2.540 RESID 41 (I): CB 38.774 38.774 41.932 -3.158 RESID 41 (I): H 8.776 8.776 7.897 0.879 RESID 42 (R): N 123.358 123.358 128.005 -4.647 RESID 42 (R): HA 4.725 4.725 4.615 0.110 RESID 42 (R): CA 54.576 54.576 55.723 -1.147 RESID 42 (R): CB 33.425 33.425 30.959 2.466 RESID 42 (R): H 7.154 7.154 8.539 -1.385 RESID 43 (T): N 115.494 115.494 118.032 -2.538 RESID 43 (T): HA 4.539 4.539 4.386 0.153 RESID 43 (T): CA 61.022 61.022 60.919 0.103 RESID 43 (T): CB 70.577 70.577 69.541 1.036 RESID 43 (T): H 8.519 8.519 8.474 0.045 RESID 44 (V): N 121.526 121.526 116.135 5.391 RESID 44 (V): HA 3.956 3.956 4.193 -0.237 RESID 44 (V): CA 63.977 63.977 63.759 0.218 RESID 44 (V): CB 32.313 32.313 31.015 1.298 RESID 44 (V): H 8.516 8.516 8.272 0.244 RESID 45 (A): N 125.457 125.457 121.996 3.461 RESID 45 (A): HA 4.260 4.260 4.468 -0.208 RESID 45 (A): CA 53.278 53.278 53.367 -0.089 RESID 45 (A): CB 18.641 18.641 19.509 -0.868 RESID 45 (A): H 8.311 8.311 7.958 0.353 RESID 46 (Q): N 118.271 118.271 120.049 -1.778 RESID 46 (Q): HA 4.232 4.232 4.089 0.143 RESID 46 (Q): CA 56.717 56.717 58.428 -1.710 RESID 46 (Q): CB 28.901 28.901 28.515 0.386 RESID 46 (Q): H 8.109 8.109 8.070 0.039 RESID 47 (S): N 116.127 116.127 114.450 1.677 RESID 47 (S): HA 4.361 4.361 4.196 0.165 RESID 47 (S): CA 59.082 59.082 60.862 -1.780 RESID 47 (S): CB 64.009 64.009 62.619 1.390 RESID 47 (S): H 8.199 8.199 8.095 0.104 RESID 48 (A): N 124.628 124.628 122.696 1.932 RESID 48 (A): HA 4.253 4.253 4.313 -0.060 RESID 48 (A): CA 53.325 53.325 53.961 -0.636 RESID 48 (A): CB 18.552 18.552 18.842 -0.290 RESID 48 (A): H 8.315 8.315 8.240 0.075 RESID 49 (Q): N 119.160 119.160 118.504 0.656 RESID 49 (Q): HA 4.232 4.232 4.151 0.081 RESID 49 (Q): CA 56.850 56.850 57.398 -0.548 RESID 49 (Q): CB 28.992 28.992 28.606 0.386 RESID 49 (Q): H 8.153 8.153 7.842 0.311 RESID 50 (N): N 119.112 119.112 118.717 0.395 RESID 50 (N): HA 4.660 4.660 4.460 0.200 RESID 50 (N): CA 53.572 53.572 56.249 -2.677 RESID 50 (N): CB 38.376 38.376 38.734 -0.358 RESID 50 (N): H 8.205 8.205 8.025 0.180 RESID 51 (I): N 120.639 120.639 114.505 6.134 RESID 51 (I): HA 4.095 4.095 4.332 -0.237 RESID 51 (I): CA 61.954 61.954 60.134 1.820 RESID 51 (I): CB 38.414 38.414 36.214 2.200 RESID 51 (I): H 7.939 7.939 7.240 0.699 RESID 52 (A): N 126.459 126.459 123.884 2.575 RESID 52 (A): HA 4.246 4.246 3.958 0.288 RESID 52 (A): CA 53.189 53.189 54.558 -1.369 RESID 52 (A): CB 18.453 18.453 18.594 -0.141 RESID 52 (A): H 8.251 8.251 8.029 0.222 RESID 53 (N): N 116.801 116.801 116.828 -0.027 RESID 53 (N): HA 4.648 4.648 4.463 0.185 RESID 53 (N): CA 53.425 53.425 55.554 -2.129 RESID 53 (N): CB 38.600 38.600 38.600 0.000 RESID 53 (N): H 8.230 8.230 8.316 -0.086 RESID 54 (G): N 108.549 108.549 105.525 3.024 RESID 54 (G): CA 45.746 45.746 44.773 0.973 RESID 54 (G): H 8.191 8.191 7.672 0.519 RESID 55 (T): N 112.528 112.528 118.330 -5.802 RESID 55 (T): HA 4.282 4.282 4.256 0.026 RESID 55 (T): CA 62.118 62.118 62.610 -0.492 RESID 55 (T): CB 69.796 69.796 69.240 0.556 RESID 55 (T): H 8.003 8.003 7.975 0.028 RESID 56 (S): N 116.986 116.986 122.778 -5.792 RESID 56 (S): HA 4.362 4.362 4.292 0.070 RESID 56 (S): CA 58.454 58.454 59.657 -1.203 RESID 56 (S): CB 63.762 63.762 63.251 0.511 RESID 56 (S): H 8.043 8.043 8.471 -0.428 RESID 57 (F): N 121.981 121.981 121.427 0.554 RESID 57 (F): HA 4.579 4.579 4.310 0.269 RESID 57 (F): CA 57.929 57.929 60.523 -2.594 RESID 57 (F): CB 39.068 39.068 39.028 0.040 RESID 57 (F): H 8.120 8.120 8.187 -0.067 RESID 58 (L): N 121.621 121.621 118.874 2.747 RESID 58 (L): HA 4.174 4.174 4.458 -0.284 RESID 58 (L): CA 55.350 55.350 54.264 1.085 RESID 58 (L): CB 42.340 42.340 40.772 1.568 RESID 58 (L): H 7.806 7.806 7.589 0.217 RESID 59 (K): N 120.388 120.388 120.141 0.247 RESID 59 (K): HA 4.230 4.230 4.220 0.010 RESID 59 (K): CA 55.823 55.823 56.828 -1.005 RESID 59 (K): CB 32.616 32.616 32.207 0.409 RESID 59 (K): H 8.068 8.068 7.505 0.563 RESID 60 (D): N 121.094 121.094 123.838 -2.744 RESID 60 (D): HA 4.828 4.828 4.718 0.110 RESID 60 (D): CA 53.698 53.698 53.387 0.311 RESID 60 (D): CB 41.652 41.652 40.937 0.715 RESID 60 (D): H 7.959 7.959 8.513 -0.554 RESID 61 (P): HA 4.388 4.388 4.559 -0.171 RESID 61 (P): CA 63.263 63.263 63.073 0.190 RESID 61 (P): CB 31.697 31.697 30.547 1.149 RESID 62 (S): N 115.353 115.353 117.237 -1.884 RESID 62 (S): HA 4.365 4.365 4.526 -0.161 RESID 62 (S): CA 59.258 59.258 57.285 1.973 RESID 62 (S): CB 63.634 63.634 63.966 -0.332 RESID 62 (S): H 8.420 8.420 8.327 0.093 RESID 63 (K): N 122.360 122.360 120.992 1.368 RESID 63 (K): HA 4.266 4.266 4.120 0.146 RESID 63 (K): CA 56.628 56.628 57.630 -1.002 RESID 63 (K): CB 29.327 29.327 32.466 -3.139 RESID 63 (K): H 8.405 8.405 8.458 -0.053 RESID 65 (K): N 125.418 125.418 120.076 5.342 RESID 65 (K): HA 4.146 4.146 4.598 -0.452 RESID 65 (K): CA 63.350 63.350 56.109 7.241 RESID 65 (K): CB 31.891 31.891 33.184 -1.293 RESID 65 (K): H 8.369 8.369 9.015 -0.646 RESID 66 (H): N 121.236 121.236 119.602 1.634 RESID 66 (H): HA 4.545 4.545 4.383 0.162 RESID 66 (H): CA 59.256 59.256 59.106 0.150 RESID 66 (H): CB 28.619 28.619 29.684 -1.065 RESID 66 (H): H 8.758 8.758 8.633 0.125 RESID 67 (I): N 120.137 120.137 118.699 1.438 RESID 67 (I): HA 4.372 4.372 4.008 0.364 RESID 67 (I): CA 63.961 63.961 63.563 0.398 RESID 67 (I): CB 37.935 37.935 36.443 1.492 RESID 67 (I): H 7.849 7.849 8.180 -0.331 RESID 68 (T): N 104.067 104.067 112.236 -8.169 RESID 68 (T): HA 4.397 4.397 4.438 -0.041 RESID 68 (T): CA 61.343 61.343 61.640 -0.297 RESID 68 (T): CB 68.473 68.473 69.447 -0.974 RESID 68 (T): H 7.168 7.168 7.714 -0.546 RESID 69 (G): N 107.308 107.308 110.641 -3.333 RESID 69 (G): CA 46.665 46.665 46.272 0.393 RESID 69 (G): H 7.169 7.169 7.614 -0.445 RESID 70 (D): N 114.629 114.629 119.190 -4.561 RESID 70 (D): HA 4.734 4.734 4.757 -0.023 RESID 70 (D): CA 54.627 54.627 53.916 0.711 RESID 70 (D): CB 44.451 44.451 40.609 3.842 RESID 70 (D): H 7.644 7.644 7.788 -0.144 RESID 71 (A): N 118.917 118.917 118.407 0.510 RESID 71 (A): HA 5.062 5.062 4.973 0.089 RESID 71 (A): CA 51.498 51.498 51.394 0.104 RESID 71 (A): CB 21.994 21.994 21.905 0.089 RESID 71 (A): H 7.529 7.529 7.356 0.173 RESID 72 (I): N 110.818 110.818 113.299 -2.481 RESID 72 (I): HA 5.249 5.249 4.320 0.929 RESID 72 (I): CA 58.821 58.821 60.341 -1.520 RESID 72 (I): CB 43.709 43.709 42.025 1.684 RESID 72 (I): H 8.449 8.449 8.820 -0.371 RESID 73 (D): N 117.790 117.790 121.141 -3.351 RESID 73 (D): HA 6.094 6.094 5.439 0.655 RESID 73 (D): CA 52.090 52.090 53.282 -1.192 RESID 73 (D): CB 42.655 42.655 45.145 -2.490 RESID 73 (D): H 8.442 8.442 8.823 -0.381 RESID 74 (F): N 122.479 122.479 120.563 1.916 RESID 74 (F): HA 6.173 6.173 5.309 0.864 RESID 74 (F): CA 54.775 54.775 56.005 -1.230 RESID 74 (F): CB 44.115 44.115 42.697 1.418 RESID 74 (F): H 9.463 9.463 9.108 0.355 RESID 75 (A): N 118.862 118.862 121.358 -2.496 RESID 75 (A): HA 4.453 4.453 4.273 0.180 RESID 75 (A): CA 50.134 50.134 48.665 1.469 RESID 75 (A): CB 21.020 21.020 20.926 0.094 RESID 75 (A): H 8.575 8.575 8.974 -0.399 RESID 76 (P): HA 4.466 4.466 4.568 -0.102 RESID 76 (P): CA 62.353 62.353 62.743 -0.390 RESID 76 (P): CB 32.135 32.135 30.903 1.232 RESID 77 (Y): N 126.211 126.211 126.026 0.185 RESID 77 (Y): HA 4.835 4.835 4.558 0.277 RESID 77 (Y): CA 56.830 56.830 58.897 -2.067 RESID 77 (Y): CB 40.384 40.384 40.538 -0.155 RESID 77 (Y): H 8.357 8.357 8.393 -0.036 RESID 78 (I): N 124.613 124.613 124.590 0.023 RESID 78 (I): HA 4.210 4.210 4.211 -0.001 RESID 78 (I): CA 59.941 59.941 60.529 -0.588 RESID 78 (I): CB 40.652 40.652 41.689 -1.037 RESID 78 (I): H 8.334 8.334 8.966 -0.632 RESID 79 (N): N 126.361 126.361 124.106 2.255 RESID 79 (N): HA 4.339 4.339 4.477 -0.138 RESID 79 (N): CA 53.937 53.937 54.048 -0.111 RESID 79 (N): CB 36.887 36.887 38.010 -1.123 RESID 79 (N): H 9.444 9.444 9.111 0.333 RESID 80 (G): N 102.068 102.068 102.787 -0.719 RESID 80 (G): CA 45.663 45.663 45.601 0.062 RESID 80 (G): H 8.240 8.240 8.541 -0.301 RESID 81 (K): N 117.260 117.260 117.425 -0.165 RESID 81 (K): HA 4.534 4.534 4.357 0.177 RESID 81 (K): CA 54.226 54.226 53.373 0.853 RESID 81 (K): CB 35.655 35.655 35.910 -0.255 RESID 81 (K): H 7.046 7.046 7.547 -0.501 RESID 82 (I): N 122.347 122.347 120.727 1.620 RESID 82 (I): HA 4.091 4.091 3.369 0.722 RESID 82 (I): CA 62.621 62.621 62.111 0.510 RESID 82 (I): CB 37.833 37.833 37.904 -0.071 RESID 82 (I): H 8.418 8.418 8.274 0.144 RESID 83 (D): N 128.498 128.498 127.368 1.130 RESID 83 (D): HA 4.808 4.808 4.697 0.111 RESID 83 (D): CA 51.619 51.619 53.106 -1.487 RESID 83 (D): CB 41.079 41.079 39.718 1.361 RESID 83 (D): H 8.028 8.028 7.991 0.037 RESID 84 (W): N 121.807 121.807 122.315 -0.508 RESID 84 (W): HA 4.574 4.574 4.560 0.014 RESID 84 (W): CA 58.456 58.456 58.720 -0.264 RESID 84 (W): CB 30.177 30.177 30.148 0.029 RESID 84 (W): H 8.081 8.081 7.888 0.193 RESID 85 (N): N 113.227 113.227 115.484 -2.257 RESID 85 (N): HA 4.975 4.975 4.782 0.193 RESID 85 (N): CA 53.430 53.430 54.026 -0.596 RESID 85 (N): CB 40.162 40.162 39.784 0.378 RESID 85 (N): H 8.386 8.386 8.342 0.044 RESID 86 (D): N 118.821 118.821 120.766 -1.945 RESID 86 (D): HA 4.813 4.813 4.669 0.144 RESID 86 (D): CA 52.255 52.255 54.596 -2.341 RESID 86 (D): CB 37.613 37.613 39.406 -1.793 RESID 86 (D): H 7.405 7.405 8.088 -0.683 RESID 87 (L): N 127.177 127.177 121.541 5.636 RESID 87 (L): HA 4.055 4.055 4.139 -0.084 RESID 87 (L): CA 58.321 58.321 57.143 1.178 RESID 87 (L): CB 40.887 40.887 41.683 -0.796 RESID 87 (L): H 8.274 8.274 7.665 0.609 RESID 88 (E): N 114.132 114.132 119.828 -5.696 RESID 88 (E): HA 3.938 3.938 2.483 1.455 RESID 88 (E): CA 59.437 59.437 58.594 0.843 RESID 88 (E): CB 27.987 27.987 28.867 -0.880 RESID 88 (E): H 8.257 8.257 8.209 0.048 RESID 89 (A): N 122.075 122.075 120.306 1.769 RESID 89 (A): HA 3.799 3.799 4.151 -0.352 RESID 89 (A): CA 54.703 54.703 54.046 0.657 RESID 89 (A): CB 17.635 17.635 18.143 -0.508 RESID 89 (A): H 7.418 7.418 7.922 -0.504 RESID 90 (F): N 116.551 116.551 120.412 -3.861 RESID 90 (F): HA 4.025 4.025 4.049 -0.024 RESID 90 (F): CA 64.150 64.150 61.983 2.167 RESID 90 (F): CB 38.965 38.965 38.719 0.246 RESID 90 (F): H 7.777 7.777 7.087 0.690 RESID 91 (W): N 119.390 119.390 117.489 1.901 RESID 91 (W): HA 4.578 4.578 4.453 0.125 RESID 91 (W): CA 59.217 59.217 58.392 0.825 RESID 91 (W): CB 29.802 29.802 27.473 2.329 RESID 91 (W): H 7.821 7.821 7.649 0.172 RESID 92 (A): N 121.275 121.275 123.218 -1.943 RESID 92 (A): HA 4.124 4.124 4.430 -0.306 RESID 92 (A): CA 55.229 55.229 54.421 0.808 RESID 92 (A): CB 18.870 18.870 18.602 0.268 RESID 92 (A): H 8.242 8.242 7.054 1.188 RESID 93 (V): N 120.454 120.454 118.680 1.774 RESID 93 (V): HA 3.600 3.600 3.885 -0.285 RESID 93 (V): CA 66.424 66.424 65.826 0.598 RESID 93 (V): CB 30.676 30.676 32.303 -1.627 RESID 93 (V): H 8.259 8.259 8.080 0.179 RESID 94 (K): N 122.098 122.098 120.233 1.865 RESID 94 (K): HA 3.690 3.690 3.972 -0.282 RESID 94 (K): CA 60.959 60.959 59.916 1.043 RESID 94 (K): CB 31.484 31.484 32.169 -0.685 RESID 94 (K): H 8.382 8.382 8.282 0.100 RESID 95 (K): N 118.030 118.030 119.072 -1.042 RESID 95 (K): HA 3.958 3.958 4.216 -0.258 RESID 95 (K): CA 59.212 59.212 59.274 -0.062 RESID 95 (K): CB 31.219 31.219 32.416 -1.197 RESID 95 (K): H 7.957 7.957 7.756 0.201 RESID 96 (A): N 124.359 124.359 120.651 3.708 RESID 96 (A): HA 4.229 4.229 4.204 0.025 RESID 96 (A): CA 55.422 55.422 54.608 0.814 RESID 96 (A): CB 17.148 17.148 18.572 -1.424 RESID 96 (A): H 7.668 7.668 8.191 -0.523 RESID 97 (F): N 117.446 117.446 119.365 -1.919 RESID 97 (F): HA 3.883 3.883 4.171 -0.288 RESID 97 (F): CA 63.187 63.187 62.337 0.850 RESID 97 (F): CB 40.401 40.401 39.378 1.023 RESID 97 (F): H 8.369 8.369 8.218 0.151 RESID 98 (E): N 119.148 119.148 118.116 1.032 RESID 98 (E): HA 4.140 4.140 3.979 0.161 RESID 98 (E): CA 59.610 59.610 58.805 0.805 RESID 98 (E): CB 29.444 29.444 29.067 0.377 RESID 98 (E): H 8.821 8.821 8.075 0.746 RESID 99 (Q): N 120.727 120.727 118.408 2.319 RESID 99 (Q): HA 4.061 4.061 4.212 -0.151 RESID 99 (Q): CA 59.130 59.130 57.916 1.214 RESID 99 (Q): CB 27.524 27.524 29.084 -1.560 RESID 99 (Q): H 8.436 8.436 7.635 0.801 RESID 100 (A): N 122.603 122.603 122.608 -0.005 RESID 100 (A): HA 3.886 3.886 3.996 -0.110 RESID 100 (A): CA 55.399 55.399 55.080 0.319 RESID 100 (A): CB 19.472 19.472 18.071 1.401 RESID 100 (A): H 8.433 8.433 8.390 0.043 RESID 101 (G): N 104.253 104.253 104.544 -0.291 RESID 101 (G): CA 47.843 47.843 46.686 1.157 RESID 101 (G): H 9.035 9.035 7.966 1.069 RESID 102 (K): N 121.912 121.912 120.652 1.260 RESID 102 (K): HA 4.116 4.116 4.020 0.096 RESID 102 (K): CA 59.314 59.314 59.178 0.136 RESID 102 (K): CB 32.179 32.179 32.336 -0.157 RESID 102 (K): H 7.928 7.928 7.671 0.257 RESID 103 (E): N 119.382 119.382 119.052 0.330 RESID 103 (E): HA 3.989 3.989 4.133 -0.144 RESID 103 (E): CA 59.093 59.093 58.570 0.523 RESID 103 (E): CB 30.127 30.127 29.462 0.665 RESID 103 (E): H 8.406 8.406 7.696 0.710 RESID 104 (L): N 115.551 115.551 117.269 -1.718 RESID 104 (L): HA 4.360 4.360 4.214 0.146 RESID 104 (L): CA 55.185 55.185 55.493 -0.308 RESID 104 (L): CB 43.105 43.105 42.404 0.701 RESID 104 (L): H 7.999 7.999 8.295 -0.296 RESID 105 (G): N 110.561 110.561 104.773 5.788 RESID 105 (G): CA 46.480 46.480 45.175 1.306 RESID 105 (G): H 7.898 7.898 7.691 0.207 RESID 106 (I): N 121.745 121.745 121.475 0.270 RESID 106 (I): HA 4.227 4.227 3.894 0.333 RESID 106 (I): CA 59.717 59.717 61.617 -1.900 RESID 106 (I): CB 41.096 41.096 38.564 2.532 RESID 106 (I): H 8.428 8.428 7.795 0.633 RESID 107 (K): N 127.736 127.736 127.171 0.565 RESID 107 (K): HA 4.275 4.275 4.117 0.158 RESID 107 (K): CA 57.224 57.224 57.724 -0.500 RESID 107 (K): CB 32.752 32.752 32.666 0.086 RESID 107 (K): H 8.489 8.489 8.409 0.080 RESID 108 (L): N 122.881 122.881 122.308 0.573 RESID 108 (L): HA 5.235 5.235 4.659 0.576 RESID 108 (L): CA 53.287 53.287 54.699 -1.412 RESID 108 (L): CB 47.016 47.016 44.126 2.890 RESID 108 (L): H 8.049 8.049 8.040 0.009 RESID 109 (R): N 120.726 120.726 124.444 -3.718 RESID 109 (R): HA 4.438 4.438 4.228 0.210 RESID 109 (R): CA 55.193 55.193 55.914 -0.721 RESID 109 (R): CB 33.519 33.519 34.005 -0.486 RESID 109 (R): H 8.736 8.736 7.884 0.852 RESID 110 (F): N 121.516 121.516 119.466 2.050 RESID 110 (F): HA 5.303 5.303 4.861 0.442 RESID 110 (F): CA 56.644 56.644 55.378 1.266 RESID 110 (F): CB 40.602 40.602 40.075 0.527 RESID 110 (F): H 8.707 8.707 7.967 0.740 RESID 111 (G): N 108.992 108.992 108.819 0.173 RESID 111 (G): CA 45.604 45.604 44.851 0.753 RESID 111 (G): H 7.819 7.819 8.864 -1.045 RESID 112 (A): N 111.448 111.448 127.412 -15.964 RESID 112 (A): HA 3.858 3.858 4.612 -0.754 RESID 112 (A): CA 52.083 52.083 53.431 -1.347 RESID 112 (A): CB 18.655 18.655 19.731 -1.076 RESID 112 (A): H 7.945 7.945 8.182 -0.237 RESID 113 (D): N 106.770 106.770 116.771 -10.001 RESID 113 (D): HA 5.157 5.157 4.967 0.190 RESID 113 (D): CA 52.285 52.285 54.545 -2.260 RESID 113 (D): CB 41.465 41.465 42.150 -0.685 RESID 113 (D): H 7.000 7.000 8.593 -1.593 RESID 114 (W): N 119.829 119.829 121.216 -1.387 RESID 114 (W): HA 4.184 4.184 4.475 -0.291 RESID 114 (W): CA 61.455 61.455 60.879 0.576 RESID 114 (W): CB 26.427 26.427 28.954 -2.527 RESID 114 (W): H 7.589 7.589 8.822 -1.232 RESID 115 (N): N 117.900 117.900 117.061 0.839 RESID 115 (N): HA 4.548 4.548 4.658 -0.110 RESID 115 (N): CA 55.955 55.955 54.908 1.046 RESID 115 (N): CB 36.818 36.818 38.103 -1.285 RESID 115 (N): H 9.503 9.503 8.506 0.997 RESID 116 (A): N 123.758 123.758 121.213 2.545 RESID 116 (A): HA 4.181 4.181 4.438 -0.257 RESID 116 (A): CA 53.111 53.111 53.982 -0.871 RESID 116 (A): CB 16.596 16.596 18.739 -2.143 RESID 116 (A): H 8.079 8.079 7.904 0.175 RESID 117 (S): N 116.009 116.009 114.548 1.461 RESID 117 (S): HA 4.417 4.417 4.118 0.299 RESID 117 (S): CA 59.433 59.433 60.920 -1.487 RESID 117 (S): CB 65.026 65.026 63.271 1.755 RESID 117 (S): H 9.460 9.460 8.178 1.282 RESID 118 (G): N 115.031 115.031 109.421 5.610 RESID 118 (G): CA 45.197 45.197 45.119 0.078 RESID 118 (G): H 10.733 10.733 7.915 2.818 RESID 119 (D): N 116.435 116.435 118.077 -1.642 RESID 119 (D): HA 4.590 4.590 4.342 0.248 RESID 119 (D): CA 53.181 53.181 51.916 1.265 RESID 119 (D): CB 43.864 43.864 43.371 0.493 RESID 119 (D): H 7.770 7.770 7.577 0.193 RESID 120 (Y): N 120.253 120.253 119.414 0.839 RESID 120 (Y): HA 6.088 6.088 4.513 1.575 RESID 120 (Y): CA 56.003 56.003 57.291 -1.288 RESID 120 (Y): CB 40.371 40.371 36.528 3.843 RESID 120 (Y): H 6.801 6.801 8.129 -1.328 RESID 121 (H): HA 4.537 4.537 4.534 0.003 RESID 121 (H): CA 59.002 59.002 57.653 1.349 RESID 121 (H): CB 27.950 27.950 30.805 -2.855 RESID 122 (D): N 111.622 111.622 117.951 -6.329 RESID 122 (D): HA 4.815 4.815 4.670 0.145 RESID 122 (D): CA 51.612 51.612 53.825 -2.213 RESID 122 (D): CB 36.980 36.980 40.472 -3.492 RESID 122 (D): H 8.154 8.154 8.465 -0.311 RESID 124 (I): N 119.763 119.763 115.580 4.183 RESID 124 (I): HA 3.843 3.843 3.748 0.095 RESID 124 (I): CA 64.714 64.714 63.743 0.971 RESID 124 (I): CB 36.859 36.859 37.594 -0.735 RESID 124 (I): H 7.639 7.639 8.164 -0.525 RESID 125 (K): N 121.010 121.010 119.641 1.369 RESID 125 (K): HA 4.109 4.109 3.911 0.198 RESID 125 (K): CA 59.241 59.241 58.211 1.030 RESID 125 (K): CB 31.985 31.985 31.132 0.853 RESID 125 (K): H 7.739 7.739 8.023 -0.284 RESID 126 (R): N 115.276 115.276 118.395 -3.119 RESID 126 (R): HA 4.338 4.338 4.051 0.287 RESID 126 (R): CA 57.189 57.189 57.047 0.142 RESID 126 (R): CB 31.015 31.015 30.461 0.554 RESID 126 (R): H 7.904 7.904 8.054 -0.150 RESID 127 (G): N 107.767 107.767 106.436 1.331 RESID 127 (G): CA 45.822 45.822 44.739 1.083 RESID 127 (G): H 7.912 7.912 7.781 0.131 RESID 128 (T): N 107.570 107.570 112.771 -5.201 RESID 128 (T): HA 4.252 4.252 4.365 -0.113 RESID 128 (T): CA 60.620 60.620 60.712 -0.092 RESID 128 (T): CB 69.224 69.224 70.275 -1.051 RESID 128 (T): H 8.121 8.121 7.488 0.633 RESID 129 (Y): N 123.143 123.143 120.798 2.345 RESID 129 (Y): HA 4.173 4.173 4.719 -0.546 RESID 129 (Y): CA 61.448 61.448 57.389 4.059 RESID 129 (Y): CB 38.796 38.796 38.578 0.218 RESID 129 (Y): H 7.209 7.209 8.654 -1.445 RESID 130 (D): N 117.930 117.930 121.884 -3.954 RESID 130 (D): HA 4.641 4.641 4.473 0.168 RESID 130 (D): CA 53.440 53.440 56.285 -2.845 RESID 130 (D): CB 43.221 43.221 40.943 2.279 RESID 130 (D): H 8.216 8.216 7.694 0.522 RESID 132 (G): N 107.481 107.481 109.237 -1.756 RESID 132 (G): CA 44.013 44.013 43.890 0.123 RESID 132 (G): H 8.304 8.304 6.986 1.318 RESID 133 (H): N 117.609 117.609 121.804 -4.195 RESID 133 (H): HA 5.430 5.430 4.433 0.997 RESID 133 (H): CA 57.155 57.155 57.535 -0.380 RESID 133 (H): CB 31.667 31.667 29.888 1.779 RESID 133 (H): H 6.942 6.942 7.345 -0.403 RESID 134 (V): N 133.201 133.201 122.106 11.095 RESID 134 (V): HA 4.254 4.254 4.675 -0.421 RESID 134 (V): CA 61.676 61.676 60.581 1.095 RESID 134 (V): CB 34.775 34.775 33.396 1.379 RESID 134 (V): H 9.127 9.127 8.288 0.839 RESID 135 (E): N 119.904 119.904 124.481 -4.577 RESID 135 (E): HA 5.458 5.458 5.081 0.377 RESID 135 (E): CA 52.126 52.126 53.536 -1.410 RESID 135 (E): CB 34.550 34.550 33.568 0.982 RESID 135 (E): H 8.501 8.501 8.131 0.370 RESID 136 (L): N 119.357 119.357 121.464 -2.107 RESID 136 (L): HA 4.432 4.432 4.593 -0.161 RESID 136 (L): CA 54.772 54.772 54.809 -0.037 RESID 136 (L): CB 42.524 42.524 42.697 -0.173 RESID 136 (L): H 8.280 8.280 8.632 -0.352 N HA C CA CB H RESID 4 (K): -0.898 0.430 ----- 0.875 0.620 1.181 RESID 5 (F): 4.205 0.342 ----- 0.781 0.164 0.882 RESID 6 (G): -3.031 ----- ----- -0.855 ----- 0.078 RESID 7 (K): -0.850 -0.111 ----- 0.747 -0.051 0.056 RESID 8 (N): 1.709 -0.092 ----- 0.829 -1.043 0.661 RESID 9 (S): 1.422 0.036 ----- 1.767 -0.198 -0.022 RESID 10 (E): 0.335 -0.026 ----- -0.413 -1.073 0.212 RESID 11 (K): 1.962 -0.049 ----- 0.763 0.093 0.551 RESID 12 (Q): -5.276 0.051 ----- -1.759 -0.231 -0.501 RESID 13 (L): 3.583 -0.353 ----- 0.973 2.067 0.667 RESID 14 (A): -3.480 -0.180 ----- -0.061 -0.847 0.166 RESID 15 (T): -6.758 0.053 ----- 0.641 0.511 -0.048 RESID 16 (V): -10.904 1.049 ----- -3.920 -0.183 -0.039 RESID 17 (K): -8.747 -0.093 ----- -2.479 1.416 0.259 RESID 18 (P): ----- -0.308 ----- 2.702 -0.111 ----- RESID 19 (E): 0.134 -0.420 ----- 4.552 -0.209 1.014 RESID 20 (L): -1.012 0.300 ----- -1.903 1.066 -0.728 RESID 21 (Q): 0.018 -0.143 ----- 1.390 0.228 -0.674 RESID 22 (K): -3.505 -0.004 ----- 0.266 0.507 -0.034 RESID 23 (V): -1.016 0.039 ----- 0.259 0.588 0.182 RESID 24 (A): 0.005 0.506 ----- 0.027 -0.449 0.859 RESID 25 (R): -3.920 -0.023 ----- 0.808 -0.977 -0.080 RESID 26 (R): 0.364 0.240 ----- -1.869 -1.032 -0.464 RESID 27 (A): -0.376 -0.337 ----- 0.357 -1.972 0.675 RESID 28 (L): -0.626 -0.034 ----- -0.735 -1.631 -0.346 RESID 29 (E): -2.776 -0.103 ----- 0.458 -0.530 -0.344 RESID 30 (L): -2.647 0.259 ----- -1.710 2.104 -0.669 RESID 31 (S): 3.277 0.298 ----- -2.104 1.594 -0.068 RESID 32 (P): ----- 0.362 ----- -0.437 -0.489 ----- RESID 33 (Y): -3.792 0.047 ----- 0.642 2.104 0.271 RESID 34 (D): 4.342 -1.063 ----- -3.334 -4.309 -0.304 RESID 35 (F): 2.580 -0.322 ----- -0.652 -2.135 -0.737 RESID 36 (T): -4.705 0.130 ----- -1.219 1.528 0.199 RESID 37 (I): -4.114 0.412 ----- -3.755 -3.133 -0.636 RESID 38 (V): -2.469 -0.232 ----- -0.868 -0.347 0.065 RESID 39 (Q): -0.960 -0.448 ----- 0.656 0.809 -0.465 RESID 40 (G): 6.640 ----- ----- 0.307 ----- 0.263 RESID 41 (I): 12.345 0.243 ----- 2.540 -3.158 0.879 RESID 42 (R): -4.647 0.110 ----- -1.147 2.466 -1.385 RESID 43 (T): -2.538 0.153 ----- 0.103 1.036 0.045 RESID 44 (V): 5.391 -0.237 ----- 0.218 1.298 0.244 RESID 45 (A): 3.461 -0.208 ----- -0.089 -0.868 0.353 RESID 46 (Q): -1.778 0.143 ----- -1.710 0.386 0.039 RESID 47 (S): 1.677 0.165 ----- -1.780 1.390 0.104 RESID 48 (A): 1.932 -0.060 ----- -0.636 -0.290 0.075 RESID 49 (Q): 0.656 0.081 ----- -0.548 0.386 0.311 RESID 50 (N): 0.395 0.200 ----- -2.677 -0.358 0.180 RESID 51 (I): 6.134 -0.237 ----- 1.820 2.200 0.699 RESID 52 (A): 2.575 0.288 ----- -1.369 -0.141 0.222 RESID 53 (N): -0.027 0.185 ----- -2.129 0.000 -0.086 RESID 54 (G): 3.024 ----- ----- 0.973 ----- 0.519 RESID 55 (T): -5.802 0.026 ----- -0.492 0.556 0.028 RESID 56 (S): -5.792 0.070 ----- -1.203 0.511 -0.428 RESID 57 (F): 0.554 0.269 ----- -2.594 0.040 -0.067 RESID 58 (L): 2.747 -0.284 ----- 1.085 1.568 0.217 RESID 59 (K): 0.247 0.010 ----- -1.005 0.409 0.563 RESID 60 (D): -2.744 0.110 ----- 0.311 0.715 -0.554 RESID 61 (P): ----- -0.171 ----- 0.190 1.149 ----- RESID 62 (S): -1.884 -0.161 ----- 1.973 -0.332 0.093 RESID 63 (K): 1.368 0.146 ----- -1.002 -3.139 -0.053 RESID 65 (K): 5.342 -0.452 ----- 7.241 -1.293 -0.646 RESID 66 (H): 1.634 0.162 ----- 0.150 -1.065 0.125 RESID 67 (I): 1.438 0.364 ----- 0.398 1.492 -0.331 RESID 68 (T): -8.169 -0.041 ----- -0.297 -0.974 -0.546 RESID 69 (G): -3.333 ----- ----- 0.393 ----- -0.445 RESID 70 (D): -4.561 -0.023 ----- 0.711 3.842 -0.144 RESID 71 (A): 0.510 0.089 ----- 0.104 0.089 0.173 RESID 72 (I): -2.481 0.929 ----- -1.520 1.684 -0.371 RESID 73 (D): -3.351 0.655 ----- -1.192 -2.490 -0.381 RESID 74 (F): 1.916 0.864 ----- -1.230 1.418 0.355 RESID 75 (A): -2.496 0.180 ----- 1.469 0.094 -0.399 RESID 76 (P): ----- -0.102 ----- -0.390 1.232 ----- RESID 77 (Y): 0.185 0.277 ----- -2.067 -0.155 -0.036 RESID 78 (I): 0.023 -0.001 ----- -0.588 -1.037 -0.632 RESID 79 (N): 2.255 -0.138 ----- -0.111 -1.123 0.333 RESID 80 (G): -0.719 ----- ----- 0.062 ----- -0.301 RESID 81 (K): -0.165 0.177 ----- 0.853 -0.255 -0.501 RESID 82 (I): 1.620 0.722 ----- 0.510 -0.071 0.144 RESID 83 (D): 1.130 0.111 ----- -1.487 1.361 0.037 RESID 84 (W): -0.508 0.014 ----- -0.264 0.029 0.193 RESID 85 (N): -2.257 0.193 ----- -0.596 0.378 0.044 RESID 86 (D): -1.945 0.144 ----- -2.341 -1.793 -0.683 RESID 87 (L): 5.636 -0.084 ----- 1.178 -0.796 0.609 RESID 88 (E): -5.696 1.455 ----- 0.843 -0.880 0.048 RESID 89 (A): 1.769 -0.352 ----- 0.657 -0.508 -0.504 RESID 90 (F): -3.861 -0.024 ----- 2.167 0.246 0.690 RESID 91 (W): 1.901 0.125 ----- 0.825 2.329 0.172 RESID 92 (A): -1.943 -0.306 ----- 0.808 0.268 1.188 RESID 93 (V): 1.774 -0.285 ----- 0.598 -1.627 0.179 RESID 94 (K): 1.865 -0.282 ----- 1.043 -0.685 0.100 RESID 95 (K): -1.042 -0.258 ----- -0.062 -1.197 0.201 RESID 96 (A): 3.708 0.025 ----- 0.814 -1.424 -0.523 RESID 97 (F): -1.919 -0.288 ----- 0.850 1.023 0.151 RESID 98 (E): 1.032 0.161 ----- 0.805 0.377 0.746 RESID 99 (Q): 2.319 -0.151 ----- 1.214 -1.560 0.801 RESID 100 (A): -0.005 -0.110 ----- 0.319 1.401 0.043 RESID 101 (G): -0.291 ----- ----- 1.157 ----- 1.069 RESID 102 (K): 1.260 0.096 ----- 0.136 -0.157 0.257 RESID 103 (E): 0.330 -0.144 ----- 0.523 0.665 0.710 RESID 104 (L): -1.718 0.146 ----- -0.308 0.701 -0.296 RESID 105 (G): 5.788 ----- ----- 1.306 ----- 0.207 RESID 106 (I): 0.270 0.333 ----- -1.900 2.532 0.633 RESID 107 (K): 0.565 0.158 ----- -0.500 0.086 0.080 RESID 108 (L): 0.573 0.576 ----- -1.412 2.890 0.009 RESID 109 (R): -3.718 0.210 ----- -0.721 -0.486 0.852 RESID 110 (F): 2.050 0.442 ----- 1.266 0.527 0.740 RESID 111 (G): 0.173 ----- ----- 0.753 ----- -1.045 RESID 112 (A): -15.964 -0.754 ----- -1.347 -1.076 -0.237 RESID 113 (D): -10.001 0.190 ----- -2.260 -0.685 -1.593 RESID 114 (W): -1.387 -0.291 ----- 0.576 -2.527 -1.232 RESID 115 (N): 0.839 -0.110 ----- 1.046 -1.285 0.997 RESID 116 (A): 2.545 -0.257 ----- -0.871 -2.143 0.175 RESID 117 (S): 1.461 0.299 ----- -1.487 1.755 1.282 RESID 118 (G): 5.610 ----- ----- 0.078 ----- 2.818 RESID 119 (D): -1.642 0.248 ----- 1.265 0.493 0.193 RESID 120 (Y): 0.839 1.575 ----- -1.288 3.843 -1.328 RESID 121 (H): ----- 0.003 ----- 1.349 -2.855 ----- RESID 122 (D): -6.329 0.145 ----- -2.213 -3.492 -0.311 RESID 124 (I): 4.183 0.095 ----- 0.971 -0.735 -0.525 RESID 125 (K): 1.369 0.198 ----- 1.030 0.853 -0.284 RESID 126 (R): -3.119 0.287 ----- 0.142 0.554 -0.150 RESID 127 (G): 1.331 ----- ----- 1.083 ----- 0.131 RESID 128 (T): -5.201 -0.113 ----- -0.092 -1.051 0.633 RESID 129 (Y): 2.345 -0.546 ----- 4.059 0.218 -1.445 RESID 130 (D): -3.954 0.168 ----- -2.845 2.279 0.522 RESID 132 (G): -1.756 ----- ----- 0.123 ----- 1.318 RESID 133 (H): -4.195 0.997 ----- -0.380 1.779 -0.403 RESID 134 (V): 11.095 -0.421 ----- 1.095 1.379 0.839 RESID 135 (E): -4.577 0.377 ----- -1.410 0.982 0.370 RESID 136 (L): -2.107 -0.161 ----- -0.037 -0.173 -0.352 DATA CS_STAT_INFO N RMS: 3.927 ppm Count: 126 Average Difference: 0.421 +/- 3.920 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 140 Average Difference: -0.082 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.540 ppm Count: 131 Average Difference: 0.061 +/- 1.545 ppm DATA CS_STAT_INFO CB RMS: 1.454 ppm Count: 120 Average Difference: -0.029 +/- 1.460 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 126 Average Difference: -0.073 +/- 0.621 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (F): N 121.785 121.785 126.360 -4.575 RESID 3 (F): HA 4.792 4.792 4.013 0.779 RESID 3 (F): CA 56.407 56.407 59.134 -2.727 RESID 3 (F): CB 40.111 40.111 39.329 0.782 RESID 3 (F): H 8.534 8.534 8.519 0.015 RESID 4 (K): N 119.409 119.409 125.293 -5.884 RESID 4 (K): HA 4.452 4.452 4.109 0.343 RESID 4 (K): CA 54.774 54.774 54.005 0.769 RESID 4 (K): CB 35.710 35.710 34.786 0.924 RESID 4 (K): H 8.367 8.367 7.588 0.779 RESID 5 (F): N 124.495 124.495 121.259 3.236 RESID 5 (F): HA 4.873 4.873 4.470 0.403 RESID 5 (F): CA 58.636 58.636 57.243 1.393 RESID 5 (F): CB 39.217 39.217 38.087 1.130 RESID 5 (F): H 8.603 8.603 7.849 0.754 RESID 6 (G): N 108.622 108.622 110.793 -2.171 RESID 6 (G): CA 43.819 43.819 44.573 -0.754 RESID 6 (G): H 8.559 8.559 8.267 0.292 RESID 7 (K): N 119.341 119.341 118.911 0.430 RESID 7 (K): HA 3.958 3.958 3.971 -0.013 RESID 7 (K): CA 60.087 60.087 59.339 0.748 RESID 7 (K): CB 32.399 32.399 32.344 0.055 RESID 7 (K): H 8.692 8.692 8.656 0.036 RESID 8 (N): N 118.555 118.555 117.758 0.797 RESID 8 (N): HA 4.551 4.551 4.623 -0.072 RESID 8 (N): CA 56.776 56.776 56.038 0.738 RESID 8 (N): CB 36.961 36.961 38.032 -1.071 RESID 8 (N): H 9.185 9.185 8.450 0.735 RESID 9 (S): N 118.632 118.632 116.727 1.905 RESID 9 (S): HA 4.283 4.283 4.113 0.170 RESID 9 (S): CA 62.790 62.790 62.471 0.319 RESID 9 (S): CB 62.790 62.790 62.945 -0.155 RESID 9 (S): H 8.076 8.076 8.106 -0.030 RESID 10 (E): N 120.882 120.882 121.029 -0.147 RESID 10 (E): HA 3.977 3.977 4.035 -0.058 RESID 10 (E): CA 59.409 59.409 59.588 -0.179 RESID 10 (E): CB 28.556 28.556 29.846 -1.290 RESID 10 (E): H 8.351 8.351 8.443 -0.092 RESID 11 (K): N 120.030 120.030 118.467 1.563 RESID 11 (K): HA 4.056 4.056 4.124 -0.068 RESID 11 (K): CA 59.477 59.477 58.487 0.990 RESID 11 (K): CB 32.032 32.032 31.840 0.192 RESID 11 (K): H 7.937 7.937 7.541 0.396 RESID 12 (Q): N 114.749 114.749 119.286 -4.537 RESID 12 (Q): HA 4.147 4.147 4.115 0.032 RESID 12 (Q): CA 57.373 57.373 58.961 -1.588 RESID 12 (Q): CB 28.511 28.511 28.788 -0.277 RESID 12 (Q): H 7.562 7.562 7.999 -0.437 RESID 13 (L): N 121.751 121.751 118.668 3.083 RESID 13 (L): HA 3.880 3.880 4.233 -0.353 RESID 13 (L): CA 57.080 57.080 56.194 0.886 RESID 13 (L): CB 42.413 42.413 40.354 2.059 RESID 13 (L): H 8.725 8.725 8.304 0.421 RESID 14 (A): N 116.323 116.323 119.971 -3.648 RESID 14 (A): HA 4.070 4.070 4.226 -0.156 RESID 14 (A): CA 53.706 53.706 53.933 -0.227 RESID 14 (A): CB 18.020 18.020 18.802 -0.782 RESID 14 (A): H 7.574 7.574 7.469 0.105 RESID 15 (T): N 104.034 104.034 110.294 -6.260 RESID 15 (T): HA 4.431 4.431 4.370 0.061 RESID 15 (T): CA 62.381 62.381 61.761 0.620 RESID 15 (T): CB 70.327 70.327 69.849 0.478 RESID 15 (T): H 7.326 7.326 7.389 -0.063 RESID 16 (V): N 112.438 112.438 122.584 -10.146 RESID 16 (V): HA 4.922 4.922 3.863 1.059 RESID 16 (V): CA 59.661 59.661 63.721 -4.060 RESID 16 (V): CB 32.989 32.989 32.914 0.075 RESID 16 (V): H 7.164 7.164 7.274 -0.110 RESID 17 (K): N 120.729 120.729 128.587 -7.858 RESID 17 (K): HA 4.230 4.230 4.332 -0.102 RESID 17 (K): CA 55.486 55.486 58.016 -2.530 RESID 17 (K): CB 32.079 32.079 30.913 1.166 RESID 17 (K): H 8.907 8.907 8.792 0.115 RESID 18 (P): HA 4.130 4.130 4.487 -0.357 RESID 18 (P): CA 65.813 65.813 63.003 2.810 RESID 18 (P): CB 31.864 31.864 32.072 -0.208 RESID 19 (E): N 117.608 117.608 117.731 -0.123 RESID 19 (E): HA 4.011 4.011 4.420 -0.409 RESID 19 (E): CA 61.031 61.031 56.591 4.440 RESID 19 (E): CB 29.117 29.117 29.228 -0.111 RESID 19 (E): H 9.714 9.714 8.689 1.025 RESID 20 (L): N 117.938 117.938 118.536 -0.598 RESID 20 (L): HA 4.258 4.258 3.951 0.307 RESID 20 (L): CA 56.261 56.261 58.190 -1.929 RESID 20 (L): CB 41.894 41.894 40.737 1.157 RESID 20 (L): H 7.188 7.188 7.914 -0.726 RESID 21 (Q): N 118.367 118.367 118.475 -0.108 RESID 21 (Q): HA 3.831 3.831 3.963 -0.132 RESID 21 (Q): CA 60.100 60.100 58.677 1.423 RESID 21 (Q): CB 27.745 27.745 27.439 0.306 RESID 21 (Q): H 7.805 7.805 8.494 -0.689 RESID 22 (K): N 116.715 116.715 120.018 -3.303 RESID 22 (K): HA 3.962 3.962 3.982 -0.020 RESID 22 (K): CA 59.816 59.816 59.453 0.363 RESID 22 (K): CB 32.520 32.520 32.043 0.477 RESID 22 (K): H 8.143 8.143 8.064 0.079 RESID 23 (V): N 118.397 118.397 119.127 -0.730 RESID 23 (V): HA 3.591 3.591 3.611 -0.020 RESID 23 (V): CA 66.313 66.313 65.665 0.648 RESID 23 (V): CB 31.529 31.529 30.956 0.573 RESID 23 (V): H 7.715 7.715 7.552 0.163 RESID 24 (A): N 121.929 121.929 122.308 -0.379 RESID 24 (A): HA 4.024 4.024 3.509 0.515 RESID 24 (A): CA 55.444 55.444 55.429 0.015 RESID 24 (A): CB 18.086 18.086 18.470 -0.383 RESID 24 (A): H 8.307 8.307 7.444 0.863 RESID 25 (R): N 114.491 114.491 117.393 -2.902 RESID 25 (R): HA 4.114 4.114 4.190 -0.076 RESID 25 (R): CA 60.717 60.717 59.125 1.592 RESID 25 (R): CB 29.257 29.257 29.858 -0.601 RESID 25 (R): H 8.224 8.224 8.347 -0.123 RESID 26 (R): N 119.944 119.944 118.826 1.118 RESID 26 (R): HA 4.223 4.223 4.101 0.122 RESID 26 (R): CA 57.097 57.097 59.107 -2.010 RESID 26 (R): CB 28.888 28.888 30.084 -1.196 RESID 26 (R): H 7.703 7.703 8.084 -0.381 RESID 27 (A): N 122.041 122.041 123.210 -1.169 RESID 27 (A): HA 3.611 3.611 3.985 -0.374 RESID 27 (A): CA 55.249 55.249 54.823 0.426 RESID 27 (A): CB 15.829 15.829 17.775 -1.946 RESID 27 (A): H 8.754 8.754 8.073 0.681 RESID 28 (L): N 117.421 117.421 118.753 -1.332 RESID 28 (L): HA 4.053 4.053 4.249 -0.196 RESID 28 (L): CA 57.757 57.757 58.112 -0.355 RESID 28 (L): CB 40.351 40.351 42.103 -1.752 RESID 28 (L): H 7.657 7.657 7.954 -0.297 RESID 29 (E): N 114.911 114.911 117.334 -2.423 RESID 29 (E): HA 4.023 4.023 4.110 -0.087 RESID 29 (E): CA 58.489 58.489 58.129 0.360 RESID 29 (E): CB 29.540 29.540 29.929 -0.389 RESID 29 (E): H 7.039 7.039 7.412 -0.373 RESID 30 (L): N 117.166 117.166 118.872 -1.706 RESID 30 (L): HA 4.281 4.281 3.980 0.301 RESID 30 (L): CA 55.266 55.266 56.665 -1.399 RESID 30 (L): CB 44.403 44.403 42.339 2.064 RESID 30 (L): H 7.353 7.353 7.851 -0.498 RESID 31 (S): N 116.260 116.260 113.699 2.561 RESID 31 (S): HA 4.557 4.557 4.222 0.335 RESID 31 (S): CA 55.723 55.723 57.054 -1.331 RESID 31 (S): CB 65.560 65.560 63.698 1.862 RESID 31 (S): H 7.742 7.742 7.886 -0.144 RESID 32 (P): HA 4.609 4.609 4.203 0.406 RESID 32 (P): CA 63.483 63.483 63.818 -0.335 RESID 32 (P): CB 31.236 31.236 31.610 -0.374 RESID 33 (Y): N 114.714 114.714 117.198 -2.484 RESID 33 (Y): HA 4.710 4.710 4.797 -0.087 RESID 33 (Y): CA 56.742 56.742 55.213 1.529 RESID 33 (Y): CB 41.506 41.506 40.100 1.405 RESID 33 (Y): H 7.727 7.727 7.102 0.625 RESID 34 (D): N 125.197 125.197 118.876 6.321 RESID 34 (D): HA 3.524 3.524 4.793 -1.269 RESID 34 (D): CA 52.353 52.353 54.253 -1.900 RESID 34 (D): CB 37.720 37.720 42.425 -4.705 RESID 34 (D): H 8.630 8.630 8.660 -0.030 RESID 35 (F): N 115.803 115.803 113.568 2.235 RESID 35 (F): HA 5.131 5.131 5.413 -0.282 RESID 35 (F): CA 55.839 55.839 57.059 -1.220 RESID 35 (F): CB 40.751 40.751 42.215 -1.464 RESID 35 (F): H 7.250 7.250 8.202 -0.952 RESID 36 (T): N 113.338 113.338 118.096 -4.758 RESID 36 (T): HA 4.769 4.769 4.419 0.350 RESID 36 (T): CA 58.833 58.833 59.280 -0.447 RESID 36 (T): CB 71.387 71.387 69.775 1.612 RESID 36 (T): H 9.026 9.026 8.725 0.301 RESID 37 (I): N 124.219 124.219 128.569 -4.350 RESID 37 (I): HA 4.676 4.676 4.246 0.430 RESID 37 (I): CA 58.395 58.395 62.380 -3.985 RESID 37 (I): CB 34.649 34.649 37.316 -2.667 RESID 37 (I): H 8.476 8.476 8.987 -0.511 RESID 38 (V): N 124.271 124.271 126.420 -2.149 RESID 38 (V): HA 3.981 3.981 4.255 -0.274 RESID 38 (V): CA 63.144 63.144 62.948 0.196 RESID 38 (V): CB 32.658 32.658 33.011 -0.353 RESID 38 (V): H 8.640 8.640 8.480 0.160 RESID 39 (Q): N 115.210 115.210 117.157 -1.947 RESID 39 (Q): HA 4.378 4.378 5.108 -0.730 RESID 39 (Q): CA 56.197 56.197 55.206 0.991 RESID 39 (Q): CB 33.463 33.463 33.157 0.306 RESID 39 (Q): H 7.305 7.305 7.916 -0.611 RESID 40 (G): N 116.022 116.022 110.631 5.391 RESID 40 (G): CA 45.347 45.347 45.380 -0.033 RESID 40 (G): H 8.851 8.851 9.443 -0.592 RESID 41 (I): N 132.358 132.358 120.234 12.124 RESID 41 (I): HA 4.715 4.715 4.519 0.196 RESID 41 (I): CA 61.575 61.575 58.831 2.744 RESID 41 (I): CB 38.774 38.774 41.716 -2.942 RESID 41 (I): H 8.776 8.776 7.955 0.821 RESID 42 (R): N 123.358 123.358 127.396 -4.038 RESID 42 (R): HA 4.725 4.725 4.745 -0.020 RESID 42 (R): CA 54.576 54.576 55.082 -0.506 RESID 42 (R): CB 33.425 33.425 30.692 2.733 RESID 42 (R): H 7.154 7.154 8.471 -1.317 RESID 43 (T): N 115.494 115.494 118.273 -2.779 RESID 43 (T): HA 4.539 4.539 4.613 -0.074 RESID 43 (T): CA 61.022 61.022 61.239 -0.217 RESID 43 (T): CB 70.577 70.577 69.942 0.635 RESID 43 (T): H 8.519 8.519 8.082 0.438 RESID 44 (V): N 121.526 121.526 115.322 6.204 RESID 44 (V): HA 3.956 3.956 4.131 -0.175 RESID 44 (V): CA 63.977 63.977 64.304 -0.327 RESID 44 (V): CB 32.313 32.313 31.183 1.130 RESID 44 (V): H 8.516 8.516 8.248 0.268 RESID 45 (A): N 125.457 125.457 121.661 3.796 RESID 45 (A): HA 4.260 4.260 4.389 -0.129 RESID 45 (A): CA 53.278 53.278 53.467 -0.189 RESID 45 (A): CB 18.641 18.641 19.520 -0.879 RESID 45 (A): H 8.311 8.311 7.963 0.348 RESID 46 (Q): N 118.271 118.271 120.077 -1.806 RESID 46 (Q): HA 4.232 4.232 3.976 0.256 RESID 46 (Q): CA 56.717 56.717 59.363 -2.646 RESID 46 (Q): CB 28.901 28.901 28.705 0.196 RESID 46 (Q): H 8.109 8.109 8.496 -0.387 RESID 47 (S): N 116.127 116.127 114.784 1.343 RESID 47 (S): HA 4.361 4.361 4.147 0.214 RESID 47 (S): CA 59.082 59.082 60.508 -1.426 RESID 47 (S): CB 64.009 64.009 63.076 0.933 RESID 47 (S): H 8.199 8.199 7.946 0.253 RESID 48 (A): N 124.628 124.628 122.939 1.689 RESID 48 (A): HA 4.253 4.253 4.244 0.009 RESID 48 (A): CA 53.325 53.325 54.283 -0.958 RESID 48 (A): CB 18.552 18.552 18.573 -0.021 RESID 48 (A): H 8.315 8.315 8.132 0.183 RESID 49 (Q): N 119.160 119.160 118.680 0.480 RESID 49 (Q): HA 4.232 4.232 4.100 0.132 RESID 49 (Q): CA 56.850 56.850 57.682 -0.832 RESID 49 (Q): CB 28.992 28.992 28.547 0.445 RESID 49 (Q): H 8.153 8.153 7.935 0.218 RESID 50 (N): N 119.112 119.112 119.476 -0.364 RESID 50 (N): HA 4.660 4.660 4.554 0.106 RESID 50 (N): CA 53.572 53.572 56.766 -3.194 RESID 50 (N): CB 38.376 38.376 38.398 -0.022 RESID 50 (N): H 8.205 8.205 8.171 0.034 RESID 51 (I): N 120.639 120.639 116.472 4.167 RESID 51 (I): HA 4.095 4.095 3.939 0.156 RESID 51 (I): CA 61.954 61.954 63.613 -1.659 RESID 51 (I): CB 38.414 38.414 37.335 1.079 RESID 51 (I): H 7.939 7.939 7.382 0.557 RESID 52 (A): N 126.459 126.459 121.226 5.233 RESID 52 (A): HA 4.246 4.246 4.174 0.072 RESID 52 (A): CA 53.189 53.189 53.541 -0.352 RESID 52 (A): CB 18.453 18.453 18.081 0.372 RESID 52 (A): H 8.251 8.251 8.195 0.056 RESID 53 (N): N 116.801 116.801 117.128 -0.327 RESID 53 (N): HA 4.648 4.648 4.433 0.215 RESID 53 (N): CA 53.425 53.425 55.260 -1.835 RESID 53 (N): CB 38.600 38.600 38.642 -0.042 RESID 53 (N): H 8.230 8.230 8.187 0.043 RESID 54 (G): N 108.549 108.549 105.156 3.393 RESID 54 (G): CA 45.746 45.746 45.254 0.492 RESID 54 (G): H 8.191 8.191 7.714 0.477 RESID 55 (T): N 112.528 112.528 114.569 -2.041 RESID 55 (T): HA 4.282 4.282 4.665 -0.383 RESID 55 (T): CA 62.118 62.118 60.111 2.007 RESID 55 (T): CB 69.796 69.796 70.594 -0.798 RESID 55 (T): H 8.003 8.003 7.698 0.305 RESID 56 (S): N 116.986 116.986 122.279 -5.293 RESID 56 (S): HA 4.362 4.362 4.432 -0.070 RESID 56 (S): CA 58.454 58.454 59.448 -0.994 RESID 56 (S): CB 63.762 63.762 63.167 0.595 RESID 56 (S): H 8.043 8.043 8.753 -0.710 RESID 57 (F): N 121.981 121.981 121.159 0.822 RESID 57 (F): HA 4.579 4.579 4.277 0.302 RESID 57 (F): CA 57.929 57.929 60.891 -2.962 RESID 57 (F): CB 39.068 39.068 39.389 -0.320 RESID 57 (F): H 8.120 8.120 8.101 0.019 RESID 58 (L): N 121.621 121.621 118.727 2.894 RESID 58 (L): HA 4.174 4.174 4.535 -0.361 RESID 58 (L): CA 55.350 55.350 53.791 1.559 RESID 58 (L): CB 42.340 42.340 40.547 1.794 RESID 58 (L): H 7.806 7.806 7.639 0.167 RESID 59 (K): N 120.388 120.388 120.082 0.306 RESID 59 (K): HA 4.230 4.230 4.065 0.165 RESID 59 (K): CA 55.823 55.823 57.016 -1.193 RESID 59 (K): CB 32.616 32.616 31.694 0.922 RESID 59 (K): H 8.068 8.068 7.406 0.662 RESID 60 (D): N 121.094 121.094 124.557 -3.463 RESID 60 (D): HA 4.828 4.828 4.998 -0.170 RESID 60 (D): CA 53.698 53.698 51.108 2.590 RESID 60 (D): CB 41.652 41.652 41.815 -0.163 RESID 60 (D): H 7.959 7.959 8.230 -0.271 RESID 61 (P): HA 4.388 4.388 4.476 -0.088 RESID 61 (P): CA 63.263 63.263 64.144 -0.881 RESID 61 (P): CB 31.697 31.697 32.102 -0.406 RESID 62 (S): N 115.353 115.353 112.494 2.859 RESID 62 (S): HA 4.365 4.365 4.477 -0.112 RESID 62 (S): CA 59.258 59.258 56.547 2.711 RESID 62 (S): CB 63.634 63.634 62.005 1.629 RESID 62 (S): H 8.420 8.420 8.168 0.252 RESID 63 (K): N 122.360 122.360 120.733 1.627 RESID 63 (K): HA 4.266 4.266 4.211 0.055 RESID 63 (K): CA 56.628 56.628 58.235 -1.607 RESID 63 (K): CB 29.327 29.327 32.524 -3.197 RESID 63 (K): H 8.405 8.405 7.851 0.554 RESID 65 (K): N 125.418 125.418 122.719 2.699 RESID 65 (K): HA 4.146 4.146 4.426 -0.280 RESID 65 (K): CA 63.350 63.350 56.034 7.316 RESID 65 (K): CB 31.891 31.891 32.317 -0.426 RESID 65 (K): H 8.369 8.369 8.979 -0.610 RESID 66 (H): N 121.236 121.236 119.357 1.879 RESID 66 (H): HA 4.545 4.545 4.404 0.141 RESID 66 (H): CA 59.256 59.256 59.119 0.137 RESID 66 (H): CB 28.619 28.619 29.741 -1.122 RESID 66 (H): H 8.758 8.758 8.460 0.298 RESID 67 (I): N 120.137 120.137 117.559 2.578 RESID 67 (I): HA 4.372 4.372 3.967 0.405 RESID 67 (I): CA 63.961 63.961 62.792 1.169 RESID 67 (I): CB 37.935 37.935 36.486 1.449 RESID 67 (I): H 7.849 7.849 8.000 -0.151 RESID 68 (T): N 104.067 104.067 107.160 -3.093 RESID 68 (T): HA 4.397 4.397 4.357 0.040 RESID 68 (T): CA 61.343 61.343 61.839 -0.496 RESID 68 (T): CB 68.473 68.473 69.299 -0.826 RESID 68 (T): H 7.168 7.168 7.686 -0.518 RESID 69 (G): N 107.308 107.308 110.475 -3.167 RESID 69 (G): CA 46.665 46.665 46.188 0.478 RESID 69 (G): H 7.169 7.169 7.683 -0.514 RESID 70 (D): N 114.629 114.629 119.707 -5.078 RESID 70 (D): HA 4.734 4.734 4.688 0.046 RESID 70 (D): CA 54.627 54.627 54.560 0.067 RESID 70 (D): CB 44.451 44.451 40.972 3.479 RESID 70 (D): H 7.644 7.644 7.725 -0.081 RESID 71 (A): N 118.917 118.917 118.013 0.904 RESID 71 (A): HA 5.062 5.062 4.758 0.304 RESID 71 (A): CA 51.498 51.498 51.467 0.031 RESID 71 (A): CB 21.994 21.994 21.944 0.050 RESID 71 (A): H 7.529 7.529 7.394 0.135 RESID 72 (I): N 110.818 110.818 114.529 -3.711 RESID 72 (I): HA 5.249 5.249 4.557 0.692 RESID 72 (I): CA 58.821 58.821 60.414 -1.593 RESID 72 (I): CB 43.709 43.709 42.054 1.655 RESID 72 (I): H 8.449 8.449 8.853 -0.404 RESID 73 (D): N 117.790 117.790 120.911 -3.121 RESID 73 (D): HA 6.094 6.094 5.437 0.657 RESID 73 (D): CA 52.090 52.090 53.059 -0.969 RESID 73 (D): CB 42.655 42.655 45.423 -2.768 RESID 73 (D): H 8.442 8.442 8.855 -0.413 RESID 74 (F): N 122.479 122.479 117.475 5.004 RESID 74 (F): HA 6.173 6.173 5.288 0.885 RESID 74 (F): CA 54.775 54.775 56.275 -1.500 RESID 74 (F): CB 44.115 44.115 42.348 1.767 RESID 74 (F): H 9.463 9.463 8.139 1.324 RESID 75 (A): N 118.862 118.862 121.511 -2.649 RESID 75 (A): HA 4.453 4.453 4.247 0.206 RESID 75 (A): CA 50.134 50.134 48.776 1.358 RESID 75 (A): CB 21.020 21.020 20.918 0.102 RESID 75 (A): H 8.575 8.575 9.185 -0.610 RESID 76 (P): HA 4.466 4.466 4.658 -0.192 RESID 76 (P): CA 62.353 62.353 62.819 -0.466 RESID 76 (P): CB 32.135 32.135 30.966 1.169 RESID 77 (Y): N 126.211 126.211 126.107 0.104 RESID 77 (Y): HA 4.835 4.835 4.617 0.218 RESID 77 (Y): CA 56.830 56.830 59.036 -2.206 RESID 77 (Y): CB 40.384 40.384 40.458 -0.074 RESID 77 (Y): H 8.357 8.357 8.467 -0.110 RESID 78 (I): N 124.613 124.613 124.778 -0.165 RESID 78 (I): HA 4.210 4.210 4.268 -0.058 RESID 78 (I): CA 59.941 59.941 60.667 -0.726 RESID 78 (I): CB 40.652 40.652 41.582 -0.930 RESID 78 (I): H 8.334 8.334 9.035 -0.701 RESID 79 (N): N 126.361 126.361 124.326 2.035 RESID 79 (N): HA 4.339 4.339 4.415 -0.076 RESID 79 (N): CA 53.937 53.937 53.916 0.021 RESID 79 (N): CB 36.887 36.887 37.552 -0.665 RESID 79 (N): H 9.444 9.444 9.191 0.253 RESID 80 (G): N 102.068 102.068 101.796 0.272 RESID 80 (G): CA 45.663 45.663 45.991 -0.328 RESID 80 (G): H 8.240 8.240 8.801 -0.561 RESID 81 (K): N 117.260 117.260 117.518 -0.258 RESID 81 (K): HA 4.534 4.534 4.343 0.191 RESID 81 (K): CA 54.226 54.226 54.252 -0.026 RESID 81 (K): CB 35.655 35.655 36.217 -0.562 RESID 81 (K): H 7.046 7.046 7.485 -0.439 RESID 82 (I): N 122.347 122.347 120.740 1.607 RESID 82 (I): HA 4.091 4.091 3.387 0.704 RESID 82 (I): CA 62.621 62.621 62.156 0.465 RESID 82 (I): CB 37.833 37.833 37.960 -0.127 RESID 82 (I): H 8.418 8.418 8.200 0.218 RESID 83 (D): N 128.498 128.498 127.184 1.314 RESID 83 (D): HA 4.808 4.808 4.755 0.053 RESID 83 (D): CA 51.619 51.619 53.374 -1.755 RESID 83 (D): CB 41.079 41.079 40.264 0.815 RESID 83 (D): H 8.028 8.028 8.090 -0.062 RESID 84 (W): N 121.807 121.807 123.056 -1.249 RESID 84 (W): HA 4.574 4.574 4.704 -0.130 RESID 84 (W): CA 58.456 58.456 58.518 -0.062 RESID 84 (W): CB 30.177 30.177 30.781 -0.604 RESID 84 (W): H 8.081 8.081 8.133 -0.052 RESID 85 (N): N 113.227 113.227 116.011 -2.784 RESID 85 (N): HA 4.975 4.975 4.934 0.041 RESID 85 (N): CA 53.430 53.430 52.966 0.464 RESID 85 (N): CB 40.162 40.162 39.800 0.362 RESID 85 (N): H 8.386 8.386 8.301 0.085 RESID 86 (D): N 118.821 118.821 121.176 -2.355 RESID 86 (D): HA 4.813 4.813 4.908 -0.095 RESID 86 (D): CA 52.255 52.255 53.250 -0.995 RESID 86 (D): CB 37.613 37.613 40.392 -2.779 RESID 86 (D): H 7.405 7.405 7.965 -0.560 RESID 87 (L): N 127.177 127.177 120.788 6.389 RESID 87 (L): HA 4.055 4.055 4.339 -0.284 RESID 87 (L): CA 58.321 58.321 57.004 1.317 RESID 87 (L): CB 40.887 40.887 42.060 -1.173 RESID 87 (L): H 8.274 8.274 8.142 0.132 RESID 88 (E): N 114.132 114.132 121.198 -7.066 RESID 88 (E): HA 3.938 3.938 4.012 -0.074 RESID 88 (E): CA 59.437 59.437 59.458 -0.021 RESID 88 (E): CB 27.987 27.987 29.351 -1.364 RESID 88 (E): H 8.257 8.257 8.548 -0.291 RESID 89 (A): N 122.075 122.075 120.319 1.756 RESID 89 (A): HA 3.799 3.799 4.383 -0.584 RESID 89 (A): CA 54.703 54.703 54.358 0.345 RESID 89 (A): CB 17.635 17.635 18.043 -0.408 RESID 89 (A): H 7.418 7.418 8.168 -0.750 RESID 90 (F): N 116.551 116.551 120.802 -4.251 RESID 90 (F): HA 4.025 4.025 4.193 -0.168 RESID 90 (F): CA 64.150 64.150 62.348 1.802 RESID 90 (F): CB 38.965 38.965 38.967 -0.002 RESID 90 (F): H 7.777 7.777 7.484 0.293 RESID 91 (W): N 119.390 119.390 120.670 -1.280 RESID 91 (W): HA 4.578 4.578 4.266 0.312 RESID 91 (W): CA 59.217 59.217 61.451 -2.234 RESID 91 (W): CB 29.802 29.802 28.946 0.856 RESID 91 (W): H 7.821 7.821 8.090 -0.269 RESID 92 (A): N 121.275 121.275 121.446 -0.171 RESID 92 (A): HA 4.124 4.124 3.914 0.210 RESID 92 (A): CA 55.229 55.229 54.980 0.249 RESID 92 (A): CB 18.870 18.870 18.219 0.651 RESID 92 (A): H 8.242 8.242 7.566 0.676 RESID 93 (V): N 120.454 120.454 118.301 2.153 RESID 93 (V): HA 3.600 3.600 3.788 -0.188 RESID 93 (V): CA 66.424 66.424 64.704 1.720 RESID 93 (V): CB 30.676 30.676 31.534 -0.858 RESID 93 (V): H 8.259 8.259 8.217 0.042 RESID 94 (K): N 122.098 122.098 120.793 1.305 RESID 94 (K): HA 3.690 3.690 3.906 -0.216 RESID 94 (K): CA 60.959 60.959 59.280 1.679 RESID 94 (K): CB 31.484 31.484 31.957 -0.474 RESID 94 (K): H 8.382 8.382 8.451 -0.069 RESID 95 (K): N 118.030 118.030 118.804 -0.774 RESID 95 (K): HA 3.958 3.958 4.351 -0.393 RESID 95 (K): CA 59.212 59.212 59.078 0.134 RESID 95 (K): CB 31.219 31.219 32.096 -0.877 RESID 95 (K): H 7.957 7.957 7.590 0.367 RESID 96 (A): N 124.359 124.359 121.689 2.670 RESID 96 (A): HA 4.229 4.229 4.150 0.079 RESID 96 (A): CA 55.422 55.422 54.565 0.857 RESID 96 (A): CB 17.148 17.148 18.218 -1.070 RESID 96 (A): H 7.668 7.668 7.268 0.400 RESID 97 (F): N 117.446 117.446 118.332 -0.886 RESID 97 (F): HA 3.883 3.883 4.147 -0.264 RESID 97 (F): CA 63.187 63.187 62.490 0.697 RESID 97 (F): CB 40.401 40.401 39.441 0.960 RESID 97 (F): H 8.369 8.369 7.918 0.451 RESID 98 (E): N 119.148 119.148 118.004 1.144 RESID 98 (E): HA 4.140 4.140 4.019 0.121 RESID 98 (E): CA 59.610 59.610 58.830 0.781 RESID 98 (E): CB 29.444 29.444 29.048 0.396 RESID 98 (E): H 8.821 8.821 8.104 0.717 RESID 99 (Q): N 120.727 120.727 119.202 1.525 RESID 99 (Q): HA 4.061 4.061 4.141 -0.080 RESID 99 (Q): CA 59.130 59.130 58.101 1.029 RESID 99 (Q): CB 27.524 27.524 28.782 -1.258 RESID 99 (Q): H 8.436 8.436 8.123 0.313 RESID 100 (A): N 122.603 122.603 122.578 0.025 RESID 100 (A): HA 3.886 3.886 4.106 -0.220 RESID 100 (A): CA 55.399 55.399 54.982 0.417 RESID 100 (A): CB 19.472 19.472 18.176 1.296 RESID 100 (A): H 8.433 8.433 8.208 0.225 RESID 101 (G): N 104.253 104.253 105.415 -1.162 RESID 101 (G): CA 47.843 47.843 46.618 1.224 RESID 101 (G): H 9.035 9.035 7.955 1.080 RESID 102 (K): N 121.912 121.912 121.606 0.306 RESID 102 (K): HA 4.116 4.116 3.980 0.136 RESID 102 (K): CA 59.314 59.314 59.569 -0.255 RESID 102 (K): CB 32.179 32.179 32.440 -0.261 RESID 102 (K): H 7.928 7.928 7.447 0.480 RESID 103 (E): N 119.382 119.382 118.420 0.962 RESID 103 (E): HA 3.989 3.989 4.153 -0.164 RESID 103 (E): CA 59.093 59.093 58.146 0.947 RESID 103 (E): CB 30.127 30.127 29.504 0.623 RESID 103 (E): H 8.406 8.406 7.626 0.780 RESID 104 (L): N 115.551 115.551 119.055 -3.504 RESID 104 (L): HA 4.360 4.360 4.089 0.271 RESID 104 (L): CA 55.185 55.185 55.779 -0.594 RESID 104 (L): CB 43.105 43.105 42.096 1.009 RESID 104 (L): H 7.999 7.999 8.272 -0.273 RESID 105 (G): N 110.561 110.561 104.593 5.968 RESID 105 (G): CA 46.480 46.480 45.421 1.059 RESID 105 (G): H 7.898 7.898 7.532 0.366 RESID 106 (I): N 121.745 121.745 121.668 0.077 RESID 106 (I): HA 4.227 4.227 4.041 0.186 RESID 106 (I): CA 59.717 59.717 60.879 -1.162 RESID 106 (I): CB 41.096 41.096 38.757 2.339 RESID 106 (I): H 8.428 8.428 7.743 0.685 RESID 107 (K): N 127.736 127.736 127.181 0.555 RESID 107 (K): HA 4.275 4.275 4.162 0.113 RESID 107 (K): CA 57.224 57.224 57.292 -0.068 RESID 107 (K): CB 32.752 32.752 32.684 0.068 RESID 107 (K): H 8.489 8.489 8.581 -0.092 RESID 108 (L): N 122.881 122.881 124.343 -1.462 RESID 108 (L): HA 5.235 5.235 4.401 0.834 RESID 108 (L): CA 53.287 53.287 54.628 -1.341 RESID 108 (L): CB 47.016 47.016 44.430 2.586 RESID 108 (L): H 8.049 8.049 8.113 -0.064 RESID 109 (R): N 120.726 120.726 124.326 -3.600 RESID 109 (R): HA 4.438 4.438 4.140 0.298 RESID 109 (R): CA 55.193 55.193 54.963 0.230 RESID 109 (R): CB 33.519 33.519 34.773 -1.254 RESID 109 (R): H 8.736 8.736 8.023 0.713 RESID 110 (F): N 121.516 121.516 120.736 0.780 RESID 110 (F): HA 5.303 5.303 5.033 0.270 RESID 110 (F): CA 56.644 56.644 56.016 0.628 RESID 110 (F): CB 40.602 40.602 40.568 0.034 RESID 110 (F): H 8.707 8.707 8.236 0.471 RESID 111 (G): N 108.992 108.992 110.145 -1.153 RESID 111 (G): CA 45.604 45.604 45.063 0.541 RESID 111 (G): H 7.819 7.819 9.093 -1.274 RESID 112 (A): N 111.448 111.448 126.601 -15.153 RESID 112 (A): HA 3.858 3.858 4.577 -0.719 RESID 112 (A): CA 52.083 52.083 51.790 0.293 RESID 112 (A): CB 18.655 18.655 19.497 -0.842 RESID 112 (A): H 7.945 7.945 7.718 0.227 RESID 113 (D): N 106.770 106.770 120.019 -13.249 RESID 113 (D): HA 5.157 5.157 4.391 0.766 RESID 113 (D): CA 52.285 52.285 56.727 -4.442 RESID 113 (D): CB 41.465 41.465 40.744 0.721 RESID 113 (D): H 7.000 7.000 8.671 -1.671 RESID 114 (W): N 119.829 119.829 118.582 1.247 RESID 114 (W): HA 4.184 4.184 4.421 -0.237 RESID 114 (W): CA 61.455 61.455 60.495 0.960 RESID 114 (W): CB 26.427 26.427 29.619 -3.192 RESID 114 (W): H 7.589 7.589 8.023 -0.434 RESID 115 (N): N 117.900 117.900 116.615 1.285 RESID 115 (N): HA 4.548 4.548 4.482 0.066 RESID 115 (N): CA 55.955 55.955 56.095 -0.140 RESID 115 (N): CB 36.818 36.818 37.608 -0.790 RESID 115 (N): H 9.503 9.503 8.326 1.177 RESID 116 (A): N 123.758 123.758 121.225 2.533 RESID 116 (A): HA 4.181 4.181 4.303 -0.122 RESID 116 (A): CA 53.111 53.111 53.819 -0.708 RESID 116 (A): CB 16.596 16.596 18.466 -1.870 RESID 116 (A): H 8.079 8.079 7.624 0.455 RESID 117 (S): N 116.009 116.009 114.473 1.536 RESID 117 (S): HA 4.417 4.417 4.227 0.190 RESID 117 (S): CA 59.433 59.433 60.156 -0.723 RESID 117 (S): CB 65.026 65.026 63.538 1.488 RESID 117 (S): H 9.460 9.460 7.633 1.827 RESID 118 (G): N 115.031 115.031 107.754 7.277 RESID 118 (G): CA 45.197 45.197 44.865 0.332 RESID 118 (G): H 10.733 10.733 7.530 3.203 RESID 119 (D): N 116.435 116.435 121.308 -4.873 RESID 119 (D): HA 4.590 4.590 4.897 -0.307 RESID 119 (D): CA 53.181 53.181 53.306 -0.125 RESID 119 (D): CB 43.864 43.864 43.781 0.083 RESID 119 (D): H 7.770 7.770 7.994 -0.224 RESID 120 (Y): N 120.253 120.253 120.204 0.049 RESID 120 (Y): HA 6.088 6.088 4.632 1.456 RESID 120 (Y): CA 56.003 56.003 57.954 -1.951 RESID 120 (Y): CB 40.371 40.371 38.781 1.590 RESID 120 (Y): H 6.801 6.801 8.892 -2.091 RESID 121 (H): HA 4.537 4.537 4.256 0.281 RESID 121 (H): CA 59.002 59.002 57.813 1.189 RESID 121 (H): CB 27.950 27.950 30.064 -2.114 RESID 122 (D): N 111.622 111.622 118.695 -7.073 RESID 122 (D): HA 4.815 4.815 4.543 0.272 RESID 122 (D): CA 51.612 51.612 54.236 -2.624 RESID 122 (D): CB 36.980 36.980 40.566 -3.586 RESID 122 (D): H 8.154 8.154 8.208 -0.054 RESID 124 (I): N 119.763 119.763 110.184 9.579 RESID 124 (I): HA 3.843 3.843 3.979 -0.136 RESID 124 (I): CA 64.714 64.714 62.569 2.144 RESID 124 (I): CB 36.859 36.859 37.916 -1.057 RESID 124 (I): H 7.639 7.639 7.973 -0.334 RESID 125 (K): N 121.010 121.010 120.053 0.957 RESID 125 (K): HA 4.109 4.109 3.982 0.127 RESID 125 (K): CA 59.241 59.241 58.641 0.601 RESID 125 (K): CB 31.985 31.985 31.852 0.133 RESID 125 (K): H 7.739 7.739 8.367 -0.628 RESID 126 (R): N 115.276 115.276 117.636 -2.360 RESID 126 (R): HA 4.338 4.338 4.335 0.003 RESID 126 (R): CA 57.189 57.189 55.941 1.248 RESID 126 (R): CB 31.015 31.015 31.982 -0.967 RESID 126 (R): H 7.904 7.904 7.612 0.292 RESID 127 (G): N 107.767 107.767 109.453 -1.686 RESID 127 (G): CA 45.822 45.822 45.805 0.017 RESID 127 (G): H 7.912 7.912 8.321 -0.409 RESID 128 (T): N 107.570 107.570 113.080 -5.510 RESID 128 (T): HA 4.252 4.252 4.810 -0.558 RESID 128 (T): CA 60.620 60.620 59.172 1.448 RESID 128 (T): CB 69.224 69.224 70.950 -1.726 RESID 128 (T): H 8.121 8.121 7.412 0.709 RESID 129 (Y): N 123.143 123.143 120.144 2.999 RESID 129 (Y): HA 4.173 4.173 4.502 -0.329 RESID 129 (Y): CA 61.448 61.448 60.849 0.599 RESID 129 (Y): CB 38.796 38.796 39.018 -0.222 RESID 129 (Y): H 7.209 7.209 8.817 -1.608 RESID 130 (D): N 117.930 117.930 116.549 1.381 RESID 130 (D): HA 4.641 4.641 4.343 0.298 RESID 130 (D): CA 53.440 53.440 54.921 -1.481 RESID 130 (D): CB 43.221 43.221 38.962 4.259 RESID 130 (D): H 8.216 8.216 8.920 -0.704 RESID 132 (G): N 107.481 107.481 109.923 -2.442 RESID 132 (G): CA 44.013 44.013 45.330 -1.317 RESID 132 (G): H 8.304 8.304 7.103 1.201 RESID 133 (H): N 117.609 117.609 119.360 -1.751 RESID 133 (H): HA 5.430 5.430 4.560 0.870 RESID 133 (H): CA 57.155 57.155 56.710 0.445 RESID 133 (H): CB 31.667 31.667 30.073 1.594 RESID 133 (H): H 6.942 6.942 7.764 -0.822 RESID 134 (V): N 133.201 133.201 120.389 12.812 RESID 134 (V): HA 4.254 4.254 4.694 -0.440 RESID 134 (V): CA 61.676 61.676 59.922 1.754 RESID 134 (V): CB 34.775 34.775 33.874 0.901 RESID 134 (V): H 9.127 9.127 8.040 1.087 RESID 135 (E): N 119.904 119.904 123.058 -3.154 RESID 135 (E): HA 5.458 5.458 4.775 0.683 RESID 135 (E): CA 52.126 52.126 53.928 -1.802 RESID 135 (E): CB 34.550 34.550 33.994 0.556 RESID 135 (E): H 8.501 8.501 8.020 0.481 RESID 136 (L): N 119.357 119.357 123.091 -3.734 RESID 136 (L): HA 4.432 4.432 4.322 0.110 RESID 136 (L): CA 54.772 54.772 55.514 -0.742 RESID 136 (L): CB 42.524 42.524 42.765 -0.241 RESID 136 (L): H 8.280 8.280 8.486 -0.206 N HA C CA CB H RESID 4 (K): -5.884 0.343 ----- 0.769 0.924 0.779 RESID 5 (F): 3.236 0.403 ----- 1.393 1.130 0.754 RESID 6 (G): -2.171 ----- ----- -0.754 ----- 0.292 RESID 7 (K): 0.430 -0.013 ----- 0.748 0.055 0.036 RESID 8 (N): 0.797 -0.072 ----- 0.738 -1.071 0.735 RESID 9 (S): 1.905 0.170 ----- 0.319 -0.155 -0.030 RESID 10 (E): -0.147 -0.058 ----- -0.179 -1.290 -0.092 RESID 11 (K): 1.563 -0.068 ----- 0.990 0.192 0.396 RESID 12 (Q): -4.537 0.032 ----- -1.588 -0.277 -0.437 RESID 13 (L): 3.083 -0.353 ----- 0.886 2.059 0.421 RESID 14 (A): -3.648 -0.156 ----- -0.227 -0.782 0.105 RESID 15 (T): -6.260 0.061 ----- 0.620 0.478 -0.063 RESID 16 (V): -10.146 1.059 ----- -4.060 0.075 -0.110 RESID 17 (K): -7.858 -0.102 ----- -2.530 1.166 0.115 RESID 18 (P): ----- -0.357 ----- 2.810 -0.208 ----- RESID 19 (E): -0.123 -0.409 ----- 4.440 -0.111 1.025 RESID 20 (L): -0.598 0.307 ----- -1.929 1.157 -0.726 RESID 21 (Q): -0.108 -0.132 ----- 1.423 0.306 -0.689 RESID 22 (K): -3.303 -0.020 ----- 0.363 0.477 0.079 RESID 23 (V): -0.730 -0.020 ----- 0.648 0.573 0.163 RESID 24 (A): -0.379 0.515 ----- 0.015 -0.383 0.863 RESID 25 (R): -2.902 -0.076 ----- 1.592 -0.601 -0.123 RESID 26 (R): 1.118 0.122 ----- -2.010 -1.196 -0.381 RESID 27 (A): -1.169 -0.374 ----- 0.426 -1.946 0.681 RESID 28 (L): -1.332 -0.196 ----- -0.355 -1.752 -0.297 RESID 29 (E): -2.423 -0.087 ----- 0.360 -0.389 -0.373 RESID 30 (L): -1.706 0.301 ----- -1.399 2.064 -0.498 RESID 31 (S): 2.561 0.335 ----- -1.331 1.862 -0.144 RESID 32 (P): ----- 0.406 ----- -0.335 -0.374 ----- RESID 33 (Y): -2.484 -0.087 ----- 1.529 1.405 0.625 RESID 34 (D): 6.321 -1.269 ----- -1.900 -4.705 -0.030 RESID 35 (F): 2.235 -0.282 ----- -1.220 -1.464 -0.952 RESID 36 (T): -4.758 0.350 ----- -0.447 1.612 0.301 RESID 37 (I): -4.350 0.430 ----- -3.985 -2.667 -0.511 RESID 38 (V): -2.149 -0.274 ----- 0.196 -0.353 0.160 RESID 39 (Q): -1.947 -0.730 ----- 0.991 0.306 -0.611 RESID 40 (G): 5.391 ----- ----- -0.033 ----- -0.592 RESID 41 (I): 12.124 0.196 ----- 2.744 -2.942 0.821 RESID 42 (R): -4.038 -0.020 ----- -0.506 2.733 -1.317 RESID 43 (T): -2.779 -0.074 ----- -0.217 0.635 0.438 RESID 44 (V): 6.204 -0.175 ----- -0.327 1.130 0.268 RESID 45 (A): 3.796 -0.129 ----- -0.189 -0.879 0.348 RESID 46 (Q): -1.806 0.256 ----- -2.646 0.196 -0.387 RESID 47 (S): 1.343 0.214 ----- -1.426 0.933 0.253 RESID 48 (A): 1.689 0.009 ----- -0.958 -0.021 0.183 RESID 49 (Q): 0.480 0.132 ----- -0.832 0.445 0.218 RESID 50 (N): -0.364 0.106 ----- -3.194 -0.022 0.034 RESID 51 (I): 4.167 0.156 ----- -1.659 1.079 0.557 RESID 52 (A): 5.233 0.072 ----- -0.352 0.372 0.056 RESID 53 (N): -0.327 0.215 ----- -1.835 -0.042 0.043 RESID 54 (G): 3.393 ----- ----- 0.492 ----- 0.477 RESID 55 (T): -2.041 -0.383 ----- 2.007 -0.798 0.305 RESID 56 (S): -5.293 -0.070 ----- -0.994 0.595 -0.710 RESID 57 (F): 0.822 0.302 ----- -2.962 -0.320 0.019 RESID 58 (L): 2.894 -0.361 ----- 1.559 1.794 0.167 RESID 59 (K): 0.306 0.165 ----- -1.193 0.922 0.662 RESID 60 (D): -3.463 -0.170 ----- 2.590 -0.163 -0.271 RESID 61 (P): ----- -0.088 ----- -0.881 -0.406 ----- RESID 62 (S): 2.859 -0.112 ----- 2.711 1.629 0.252 RESID 63 (K): 1.627 0.055 ----- -1.607 -3.197 0.554 RESID 65 (K): 2.699 -0.280 ----- 7.316 -0.426 -0.610 RESID 66 (H): 1.879 0.141 ----- 0.137 -1.122 0.298 RESID 67 (I): 2.578 0.405 ----- 1.169 1.449 -0.151 RESID 68 (T): -3.093 0.040 ----- -0.496 -0.826 -0.518 RESID 69 (G): -3.167 ----- ----- 0.478 ----- -0.514 RESID 70 (D): -5.078 0.046 ----- 0.067 3.479 -0.081 RESID 71 (A): 0.904 0.304 ----- 0.031 0.050 0.135 RESID 72 (I): -3.711 0.692 ----- -1.593 1.655 -0.404 RESID 73 (D): -3.121 0.657 ----- -0.969 -2.768 -0.413 RESID 74 (F): 5.004 0.885 ----- -1.500 1.767 1.324 RESID 75 (A): -2.649 0.206 ----- 1.358 0.102 -0.610 RESID 76 (P): ----- -0.192 ----- -0.466 1.169 ----- RESID 77 (Y): 0.104 0.218 ----- -2.206 -0.074 -0.110 RESID 78 (I): -0.165 -0.058 ----- -0.726 -0.930 -0.701 RESID 79 (N): 2.035 -0.076 ----- 0.021 -0.665 0.253 RESID 80 (G): 0.272 ----- ----- -0.328 ----- -0.561 RESID 81 (K): -0.258 0.191 ----- -0.026 -0.562 -0.439 RESID 82 (I): 1.607 0.704 ----- 0.465 -0.127 0.218 RESID 83 (D): 1.314 0.053 ----- -1.755 0.815 -0.062 RESID 84 (W): -1.249 -0.130 ----- -0.062 -0.604 -0.052 RESID 85 (N): -2.784 0.041 ----- 0.464 0.362 0.085 RESID 86 (D): -2.355 -0.095 ----- -0.995 -2.779 -0.560 RESID 87 (L): 6.389 -0.284 ----- 1.317 -1.173 0.132 RESID 88 (E): -7.066 -0.074 ----- -0.021 -1.364 -0.291 RESID 89 (A): 1.756 -0.584 ----- 0.345 -0.408 -0.750 RESID 90 (F): -4.251 -0.168 ----- 1.802 -0.002 0.293 RESID 91 (W): -1.280 0.312 ----- -2.234 0.856 -0.269 RESID 92 (A): -0.171 0.210 ----- 0.249 0.651 0.676 RESID 93 (V): 2.153 -0.188 ----- 1.720 -0.858 0.042 RESID 94 (K): 1.305 -0.216 ----- 1.679 -0.474 -0.069 RESID 95 (K): -0.774 -0.393 ----- 0.134 -0.877 0.367 RESID 96 (A): 2.670 0.079 ----- 0.857 -1.070 0.400 RESID 97 (F): -0.886 -0.264 ----- 0.697 0.960 0.451 RESID 98 (E): 1.144 0.121 ----- 0.781 0.396 0.717 RESID 99 (Q): 1.525 -0.080 ----- 1.029 -1.258 0.313 RESID 100 (A): 0.025 -0.220 ----- 0.417 1.296 0.225 RESID 101 (G): -1.162 ----- ----- 1.224 ----- 1.080 RESID 102 (K): 0.306 0.136 ----- -0.255 -0.261 0.480 RESID 103 (E): 0.962 -0.164 ----- 0.947 0.623 0.780 RESID 104 (L): -3.504 0.271 ----- -0.594 1.009 -0.273 RESID 105 (G): 5.968 ----- ----- 1.059 ----- 0.366 RESID 106 (I): 0.077 0.186 ----- -1.162 2.339 0.685 RESID 107 (K): 0.555 0.113 ----- -0.068 0.068 -0.092 RESID 108 (L): -1.462 0.834 ----- -1.341 2.586 -0.064 RESID 109 (R): -3.600 0.298 ----- 0.230 -1.254 0.713 RESID 110 (F): 0.780 0.270 ----- 0.628 0.034 0.471 RESID 111 (G): -1.153 ----- ----- 0.541 ----- -1.274 RESID 112 (A): -15.153 -0.719 ----- 0.293 -0.842 0.227 RESID 113 (D): -13.249 0.766 ----- -4.442 0.721 -1.671 RESID 114 (W): 1.247 -0.237 ----- 0.960 -3.192 -0.434 RESID 115 (N): 1.285 0.066 ----- -0.140 -0.790 1.177 RESID 116 (A): 2.533 -0.122 ----- -0.708 -1.870 0.455 RESID 117 (S): 1.536 0.190 ----- -0.723 1.488 1.827 RESID 118 (G): 7.277 ----- ----- 0.332 ----- 3.203 RESID 119 (D): -4.873 -0.307 ----- -0.125 0.083 -0.224 RESID 120 (Y): 0.049 1.456 ----- -1.951 1.590 -2.091 RESID 121 (H): ----- 0.281 ----- 1.189 -2.114 ----- RESID 122 (D): -7.073 0.272 ----- -2.624 -3.586 -0.054 RESID 124 (I): 9.579 -0.136 ----- 2.144 -1.057 -0.334 RESID 125 (K): 0.957 0.127 ----- 0.601 0.133 -0.628 RESID 126 (R): -2.360 0.003 ----- 1.248 -0.967 0.292 RESID 127 (G): -1.686 ----- ----- 0.017 ----- -0.409 RESID 128 (T): -5.510 -0.558 ----- 1.448 -1.726 0.709 RESID 129 (Y): 2.999 -0.329 ----- 0.599 -0.222 -1.608 RESID 130 (D): 1.381 0.298 ----- -1.481 4.259 -0.704 RESID 132 (G): -2.442 ----- ----- -1.317 ----- 1.201 RESID 133 (H): -1.751 0.870 ----- 0.445 1.594 -0.822 RESID 134 (V): 12.812 -0.440 ----- 1.754 0.901 1.087 RESID 135 (E): -3.154 0.683 ----- -1.802 0.556 0.481 RESID 136 (L): -3.734 0.110 ----- -0.742 -0.241 -0.206 DATA CS_STAT_INFO N RMS: 4.057 ppm Count: 126 Average Difference: 0.385 +/- 4.055 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 140 Average Difference: -0.069 +/- 0.374 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.594 ppm Count: 131 Average Difference: 0.077 +/- 1.599 ppm DATA CS_STAT_INFO CB RMS: 1.413 ppm Count: 120 Average Difference: 0.024 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 126 Average Difference: -0.055 +/- 0.672 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (F): N 121.785 121.785 123.489 -1.704 RESID 3 (F): HA 4.792 4.792 4.011 0.781 RESID 3 (F): CA 56.407 56.407 59.542 -3.135 RESID 3 (F): CB 40.111 40.111 39.276 0.835 RESID 3 (F): H 8.534 8.534 8.393 0.141 RESID 4 (K): N 119.409 119.409 123.487 -4.078 RESID 4 (K): HA 4.452 4.452 4.112 0.340 RESID 4 (K): CA 54.774 54.774 54.027 0.747 RESID 4 (K): CB 35.710 35.710 34.810 0.899 RESID 4 (K): H 8.367 8.367 7.336 1.031 RESID 5 (F): N 124.495 124.495 119.972 4.523 RESID 5 (F): HA 4.873 4.873 4.445 0.428 RESID 5 (F): CA 58.636 58.636 57.315 1.321 RESID 5 (F): CB 39.217 39.217 38.264 0.953 RESID 5 (F): H 8.603 8.603 7.762 0.841 RESID 6 (G): N 108.622 108.622 110.765 -2.143 RESID 6 (G): CA 43.819 43.819 44.575 -0.756 RESID 6 (G): H 8.559 8.559 8.324 0.235 RESID 7 (K): N 119.341 119.341 119.151 0.190 RESID 7 (K): HA 3.958 3.958 3.966 -0.008 RESID 7 (K): CA 60.087 60.087 59.267 0.820 RESID 7 (K): CB 32.399 32.399 32.397 0.002 RESID 7 (K): H 8.692 8.692 8.667 0.025 RESID 8 (N): N 118.555 118.555 117.836 0.719 RESID 8 (N): HA 4.551 4.551 4.636 -0.085 RESID 8 (N): CA 56.776 56.776 55.965 0.811 RESID 8 (N): CB 36.961 36.961 38.035 -1.073 RESID 8 (N): H 9.185 9.185 8.422 0.763 RESID 9 (S): N 118.632 118.632 116.595 2.037 RESID 9 (S): HA 4.283 4.283 4.100 0.183 RESID 9 (S): CA 62.790 62.790 62.262 0.528 RESID 9 (S): CB 62.790 62.790 62.833 -0.043 RESID 9 (S): H 8.076 8.076 8.174 -0.098 RESID 10 (E): N 120.882 120.882 120.849 0.033 RESID 10 (E): HA 3.977 3.977 4.031 -0.054 RESID 10 (E): CA 59.409 59.409 59.563 -0.154 RESID 10 (E): CB 28.556 28.556 29.828 -1.272 RESID 10 (E): H 8.351 8.351 8.406 -0.055 RESID 11 (K): N 120.030 120.030 118.591 1.439 RESID 11 (K): HA 4.056 4.056 4.126 -0.070 RESID 11 (K): CA 59.477 59.477 58.456 1.021 RESID 11 (K): CB 32.032 32.032 31.823 0.209 RESID 11 (K): H 7.937 7.937 7.443 0.494 RESID 12 (Q): N 114.749 114.749 119.207 -4.458 RESID 12 (Q): HA 4.147 4.147 4.115 0.032 RESID 12 (Q): CA 57.373 57.373 58.932 -1.559 RESID 12 (Q): CB 28.511 28.511 28.749 -0.238 RESID 12 (Q): H 7.562 7.562 8.073 -0.511 RESID 13 (L): N 121.751 121.751 118.776 2.975 RESID 13 (L): HA 3.880 3.880 4.249 -0.369 RESID 13 (L): CA 57.080 57.080 56.222 0.858 RESID 13 (L): CB 42.413 42.413 40.344 2.069 RESID 13 (L): H 8.725 8.725 8.249 0.476 RESID 14 (A): N 116.323 116.323 119.872 -3.549 RESID 14 (A): HA 4.070 4.070 4.239 -0.169 RESID 14 (A): CA 53.706 53.706 53.741 -0.035 RESID 14 (A): CB 18.020 18.020 18.814 -0.794 RESID 14 (A): H 7.574 7.574 7.433 0.141 RESID 15 (T): N 104.034 104.034 109.723 -5.689 RESID 15 (T): HA 4.431 4.431 4.430 0.001 RESID 15 (T): CA 62.381 62.381 61.144 1.237 RESID 15 (T): CB 70.327 70.327 69.900 0.427 RESID 15 (T): H 7.326 7.326 7.270 0.056 RESID 16 (V): N 112.438 112.438 123.546 -11.108 RESID 16 (V): HA 4.922 4.922 4.012 0.910 RESID 16 (V): CA 59.661 59.661 62.239 -2.578 RESID 16 (V): CB 32.989 32.989 33.022 -0.033 RESID 16 (V): H 7.164 7.164 7.363 -0.199 RESID 17 (K): N 120.729 120.729 129.629 -8.900 RESID 17 (K): HA 4.230 4.230 4.319 -0.089 RESID 17 (K): CA 55.486 55.486 57.922 -2.436 RESID 17 (K): CB 32.079 32.079 31.436 0.643 RESID 17 (K): H 8.907 8.907 8.646 0.261 RESID 18 (P): HA 4.130 4.130 4.394 -0.264 RESID 18 (P): CA 65.813 65.813 63.173 2.640 RESID 18 (P): CB 31.864 31.864 31.861 0.003 RESID 19 (E): N 117.608 117.608 117.749 -0.141 RESID 19 (E): HA 4.011 4.011 4.425 -0.414 RESID 19 (E): CA 61.031 61.031 56.573 4.458 RESID 19 (E): CB 29.117 29.117 29.462 -0.345 RESID 19 (E): H 9.714 9.714 8.704 1.010 RESID 20 (L): N 117.938 117.938 118.740 -0.802 RESID 20 (L): HA 4.258 4.258 3.971 0.287 RESID 20 (L): CA 56.261 56.261 58.353 -2.092 RESID 20 (L): CB 41.894 41.894 40.821 1.073 RESID 20 (L): H 7.188 7.188 7.986 -0.798 RESID 21 (Q): N 118.367 118.367 118.335 0.032 RESID 21 (Q): HA 3.831 3.831 3.997 -0.166 RESID 21 (Q): CA 60.100 60.100 58.649 1.451 RESID 21 (Q): CB 27.745 27.745 27.533 0.212 RESID 21 (Q): H 7.805 7.805 8.412 -0.607 RESID 22 (K): N 116.715 116.715 119.861 -3.146 RESID 22 (K): HA 3.962 3.962 4.017 -0.055 RESID 22 (K): CA 59.816 59.816 59.415 0.401 RESID 22 (K): CB 32.520 32.520 31.862 0.658 RESID 22 (K): H 8.143 8.143 8.272 -0.129 RESID 23 (V): N 118.397 118.397 119.319 -0.922 RESID 23 (V): HA 3.591 3.591 3.694 -0.103 RESID 23 (V): CA 66.313 66.313 66.024 0.289 RESID 23 (V): CB 31.529 31.529 30.924 0.605 RESID 23 (V): H 7.715 7.715 7.658 0.057 RESID 24 (A): N 121.929 121.929 122.169 -0.240 RESID 24 (A): HA 4.024 4.024 3.719 0.305 RESID 24 (A): CA 55.444 55.444 55.405 0.039 RESID 24 (A): CB 18.086 18.086 18.403 -0.317 RESID 24 (A): H 8.307 8.307 7.494 0.813 RESID 25 (R): N 114.491 114.491 119.380 -4.889 RESID 25 (R): HA 4.114 4.114 4.121 -0.007 RESID 25 (R): CA 60.717 60.717 59.730 0.987 RESID 25 (R): CB 29.257 29.257 30.376 -1.119 RESID 25 (R): H 8.224 8.224 8.352 -0.128 RESID 26 (R): N 119.944 119.944 119.115 0.829 RESID 26 (R): HA 4.223 4.223 3.984 0.239 RESID 26 (R): CA 57.097 57.097 59.139 -2.042 RESID 26 (R): CB 28.888 28.888 30.048 -1.160 RESID 26 (R): H 7.703 7.703 8.086 -0.383 RESID 27 (A): N 122.041 122.041 122.569 -0.528 RESID 27 (A): HA 3.611 3.611 3.887 -0.276 RESID 27 (A): CA 55.249 55.249 54.872 0.377 RESID 27 (A): CB 15.829 15.829 17.698 -1.869 RESID 27 (A): H 8.754 8.754 8.219 0.535 RESID 28 (L): N 117.421 117.421 118.377 -0.956 RESID 28 (L): HA 4.053 4.053 4.183 -0.130 RESID 28 (L): CA 57.757 57.757 58.218 -0.461 RESID 28 (L): CB 40.351 40.351 42.060 -1.710 RESID 28 (L): H 7.657 7.657 7.914 -0.257 RESID 29 (E): N 114.911 114.911 117.568 -2.657 RESID 29 (E): HA 4.023 4.023 4.116 -0.093 RESID 29 (E): CA 58.489 58.489 58.020 0.468 RESID 29 (E): CB 29.540 29.540 30.069 -0.529 RESID 29 (E): H 7.039 7.039 7.386 -0.347 RESID 30 (L): N 117.166 117.166 118.891 -1.725 RESID 30 (L): HA 4.281 4.281 3.982 0.299 RESID 30 (L): CA 55.266 55.266 56.646 -1.380 RESID 30 (L): CB 44.403 44.403 42.333 2.070 RESID 30 (L): H 7.353 7.353 8.142 -0.789 RESID 31 (S): N 116.260 116.260 113.976 2.284 RESID 31 (S): HA 4.557 4.557 4.204 0.353 RESID 31 (S): CA 55.723 55.723 57.010 -1.287 RESID 31 (S): CB 65.560 65.560 63.929 1.631 RESID 31 (S): H 7.742 7.742 7.818 -0.076 RESID 32 (P): HA 4.609 4.609 4.213 0.396 RESID 32 (P): CA 63.483 63.483 63.806 -0.323 RESID 32 (P): CB 31.236 31.236 31.579 -0.343 RESID 33 (Y): N 114.714 114.714 117.765 -3.051 RESID 33 (Y): HA 4.710 4.710 4.666 0.044 RESID 33 (Y): CA 56.742 56.742 56.195 0.547 RESID 33 (Y): CB 41.506 41.506 39.188 2.317 RESID 33 (Y): H 7.727 7.727 7.087 0.640 RESID 34 (D): N 125.197 125.197 118.418 6.779 RESID 34 (D): HA 3.524 3.524 4.671 -1.147 RESID 34 (D): CA 52.353 52.353 54.651 -2.298 RESID 34 (D): CB 37.720 37.720 42.108 -4.388 RESID 34 (D): H 8.630 8.630 8.596 0.034 RESID 35 (F): N 115.803 115.803 113.142 2.661 RESID 35 (F): HA 5.131 5.131 5.415 -0.284 RESID 35 (F): CA 55.839 55.839 56.918 -1.079 RESID 35 (F): CB 40.751 40.751 42.755 -2.004 RESID 35 (F): H 7.250 7.250 8.070 -0.820 RESID 36 (T): N 113.338 113.338 117.731 -4.393 RESID 36 (T): HA 4.769 4.769 4.568 0.201 RESID 36 (T): CA 58.833 58.833 59.889 -1.056 RESID 36 (T): CB 71.387 71.387 69.670 1.717 RESID 36 (T): H 9.026 9.026 8.820 0.206 RESID 37 (I): N 124.219 124.219 128.600 -4.381 RESID 37 (I): HA 4.676 4.676 4.171 0.505 RESID 37 (I): CA 58.395 58.395 62.620 -4.225 RESID 37 (I): CB 34.649 34.649 37.430 -2.781 RESID 37 (I): H 8.476 8.476 9.051 -0.575 RESID 38 (V): N 124.271 124.271 125.209 -0.938 RESID 38 (V): HA 3.981 3.981 4.255 -0.274 RESID 38 (V): CA 63.144 63.144 62.954 0.190 RESID 38 (V): CB 32.658 32.658 33.004 -0.346 RESID 38 (V): H 8.640 8.640 8.494 0.146 RESID 39 (Q): N 115.210 115.210 116.378 -1.168 RESID 39 (Q): HA 4.378 4.378 5.105 -0.727 RESID 39 (Q): CA 56.197 56.197 55.117 1.080 RESID 39 (Q): CB 33.463 33.463 33.266 0.197 RESID 39 (Q): H 7.305 7.305 7.773 -0.468 RESID 40 (G): N 116.022 116.022 109.466 6.556 RESID 40 (G): CA 45.347 45.347 45.471 -0.124 RESID 40 (G): H 8.851 8.851 9.459 -0.608 RESID 41 (I): N 132.358 132.358 120.297 12.061 RESID 41 (I): HA 4.715 4.715 4.512 0.203 RESID 41 (I): CA 61.575 61.575 58.849 2.726 RESID 41 (I): CB 38.774 38.774 41.684 -2.910 RESID 41 (I): H 8.776 8.776 8.030 0.746 RESID 42 (R): N 123.358 123.358 127.118 -3.760 RESID 42 (R): HA 4.725 4.725 4.553 0.172 RESID 42 (R): CA 54.576 54.576 55.713 -1.137 RESID 42 (R): CB 33.425 33.425 30.930 2.495 RESID 42 (R): H 7.154 7.154 8.645 -1.491 RESID 43 (T): N 115.494 115.494 117.485 -1.991 RESID 43 (T): HA 4.539 4.539 4.383 0.156 RESID 43 (T): CA 61.022 61.022 61.704 -0.682 RESID 43 (T): CB 70.577 70.577 69.701 0.876 RESID 43 (T): H 8.519 8.519 8.497 0.022 RESID 44 (V): N 121.526 121.526 114.587 6.939 RESID 44 (V): HA 3.956 3.956 4.108 -0.152 RESID 44 (V): CA 63.977 63.977 64.211 -0.234 RESID 44 (V): CB 32.313 32.313 31.383 0.930 RESID 44 (V): H 8.516 8.516 8.251 0.265 RESID 45 (A): N 125.457 125.457 121.851 3.606 RESID 45 (A): HA 4.260 4.260 4.500 -0.240 RESID 45 (A): CA 53.278 53.278 53.320 -0.042 RESID 45 (A): CB 18.641 18.641 19.298 -0.657 RESID 45 (A): H 8.311 8.311 7.914 0.397 RESID 46 (Q): N 118.271 118.271 119.902 -1.631 RESID 46 (Q): HA 4.232 4.232 4.055 0.177 RESID 46 (Q): CA 56.717 56.717 58.286 -1.569 RESID 46 (Q): CB 28.901 28.901 28.405 0.496 RESID 46 (Q): H 8.109 8.109 7.932 0.177 RESID 47 (S): N 116.127 116.127 114.295 1.832 RESID 47 (S): HA 4.361 4.361 4.194 0.167 RESID 47 (S): CA 59.082 59.082 59.871 -0.789 RESID 47 (S): CB 64.009 64.009 63.032 0.977 RESID 47 (S): H 8.199 8.199 8.003 0.196 RESID 48 (A): N 124.628 124.628 121.465 3.163 RESID 48 (A): HA 4.253 4.253 4.372 -0.119 RESID 48 (A): CA 53.325 53.325 53.682 -0.357 RESID 48 (A): CB 18.552 18.552 19.120 -0.568 RESID 48 (A): H 8.315 8.315 8.102 0.213 RESID 49 (Q): N 119.160 119.160 117.664 1.496 RESID 49 (Q): HA 4.232 4.232 4.291 -0.059 RESID 49 (Q): CA 56.850 56.850 56.254 0.596 RESID 49 (Q): CB 28.992 28.992 28.778 0.214 RESID 49 (Q): H 8.153 8.153 7.899 0.254 RESID 50 (N): N 119.112 119.112 119.695 -0.583 RESID 50 (N): HA 4.660 4.660 4.447 0.213 RESID 50 (N): CA 53.572 53.572 56.347 -2.775 RESID 50 (N): CB 38.376 38.376 38.544 -0.168 RESID 50 (N): H 8.205 8.205 8.195 0.010 RESID 51 (I): N 120.639 120.639 116.453 4.186 RESID 51 (I): HA 4.095 4.095 4.225 -0.130 RESID 51 (I): CA 61.954 61.954 60.465 1.489 RESID 51 (I): CB 38.414 38.414 35.855 2.559 RESID 51 (I): H 7.939 7.939 7.451 0.488 RESID 52 (A): N 126.459 126.459 124.605 1.854 RESID 52 (A): HA 4.246 4.246 3.984 0.262 RESID 52 (A): CA 53.189 53.189 54.767 -1.578 RESID 52 (A): CB 18.453 18.453 18.249 0.204 RESID 52 (A): H 8.251 8.251 8.258 -0.007 RESID 53 (N): N 116.801 116.801 116.386 0.415 RESID 53 (N): HA 4.648 4.648 4.519 0.129 RESID 53 (N): CA 53.425 53.425 54.370 -0.945 RESID 53 (N): CB 38.600 38.600 38.798 -0.198 RESID 53 (N): H 8.230 8.230 7.934 0.296 RESID 54 (G): N 108.549 108.549 107.393 1.156 RESID 54 (G): CA 45.746 45.746 44.990 0.756 RESID 54 (G): H 8.191 8.191 7.793 0.398 RESID 55 (T): N 112.528 112.528 114.729 -2.201 RESID 55 (T): HA 4.282 4.282 4.504 -0.222 RESID 55 (T): CA 62.118 62.118 61.692 0.426 RESID 55 (T): CB 69.796 69.796 69.638 0.158 RESID 55 (T): H 8.003 8.003 7.648 0.355 RESID 56 (S): N 116.986 116.986 120.734 -3.748 RESID 56 (S): HA 4.362 4.362 4.273 0.089 RESID 56 (S): CA 58.454 58.454 59.341 -0.887 RESID 56 (S): CB 63.762 63.762 63.025 0.737 RESID 56 (S): H 8.043 8.043 8.360 -0.317 RESID 57 (F): N 121.981 121.981 121.459 0.522 RESID 57 (F): HA 4.579 4.579 4.255 0.324 RESID 57 (F): CA 57.929 57.929 60.656 -2.727 RESID 57 (F): CB 39.068 39.068 38.997 0.071 RESID 57 (F): H 8.120 8.120 7.923 0.197 RESID 58 (L): N 121.621 121.621 118.369 3.252 RESID 58 (L): HA 4.174 4.174 4.503 -0.329 RESID 58 (L): CA 55.350 55.350 54.187 1.163 RESID 58 (L): CB 42.340 42.340 40.984 1.356 RESID 58 (L): H 7.806 7.806 7.665 0.141 RESID 59 (K): N 120.388 120.388 122.571 -2.183 RESID 59 (K): HA 4.230 4.230 4.135 0.095 RESID 59 (K): CA 55.823 55.823 57.365 -1.542 RESID 59 (K): CB 32.616 32.616 31.753 0.863 RESID 59 (K): H 8.068 8.068 7.710 0.358 RESID 60 (D): N 121.094 121.094 124.988 -3.894 RESID 60 (D): HA 4.828 4.828 4.887 -0.059 RESID 60 (D): CA 53.698 53.698 52.862 0.836 RESID 60 (D): CB 41.652 41.652 41.896 -0.244 RESID 60 (D): H 7.959 7.959 8.135 -0.176 RESID 61 (P): HA 4.388 4.388 4.584 -0.196 RESID 61 (P): CA 63.263 63.263 63.037 0.226 RESID 61 (P): CB 31.697 31.697 30.559 1.138 RESID 62 (S): N 115.353 115.353 116.376 -1.023 RESID 62 (S): HA 4.365 4.365 4.545 -0.180 RESID 62 (S): CA 59.258 59.258 57.470 1.788 RESID 62 (S): CB 63.634 63.634 64.170 -0.536 RESID 62 (S): H 8.420 8.420 8.217 0.203 RESID 63 (K): N 122.360 122.360 121.655 0.705 RESID 63 (K): HA 4.266 4.266 4.168 0.098 RESID 63 (K): CA 56.628 56.628 57.981 -1.353 RESID 63 (K): CB 29.327 29.327 32.672 -3.345 RESID 63 (K): H 8.405 8.405 8.275 0.130 RESID 65 (K): N 125.418 125.418 120.020 5.398 RESID 65 (K): HA 4.146 4.146 4.570 -0.424 RESID 65 (K): CA 63.350 63.350 56.008 7.342 RESID 65 (K): CB 31.891 31.891 33.102 -1.211 RESID 65 (K): H 8.369 8.369 9.025 -0.656 RESID 66 (H): N 121.236 121.236 119.760 1.476 RESID 66 (H): HA 4.545 4.545 4.386 0.159 RESID 66 (H): CA 59.256 59.256 59.294 -0.038 RESID 66 (H): CB 28.619 28.619 29.597 -0.978 RESID 66 (H): H 8.758 8.758 8.579 0.179 RESID 67 (I): N 120.137 120.137 119.420 0.717 RESID 67 (I): HA 4.372 4.372 4.005 0.367 RESID 67 (I): CA 63.961 63.961 63.633 0.328 RESID 67 (I): CB 37.935 37.935 36.581 1.354 RESID 67 (I): H 7.849 7.849 8.409 -0.560 RESID 68 (T): N 104.067 104.067 110.621 -6.554 RESID 68 (T): HA 4.397 4.397 4.422 -0.025 RESID 68 (T): CA 61.343 61.343 61.794 -0.451 RESID 68 (T): CB 68.473 68.473 68.966 -0.493 RESID 68 (T): H 7.168 7.168 7.796 -0.628 RESID 69 (G): N 107.308 107.308 111.346 -4.038 RESID 69 (G): CA 46.665 46.665 46.039 0.626 RESID 69 (G): H 7.169 7.169 7.915 -0.746 RESID 70 (D): N 114.629 114.629 117.904 -3.275 RESID 70 (D): HA 4.734 4.734 4.615 0.119 RESID 70 (D): CA 54.627 54.627 53.359 1.268 RESID 70 (D): CB 44.451 44.451 41.217 3.234 RESID 70 (D): H 7.644 7.644 7.779 -0.135 RESID 71 (A): N 118.917 118.917 119.191 -0.274 RESID 71 (A): HA 5.062 5.062 5.045 0.017 RESID 71 (A): CA 51.498 51.498 51.322 0.176 RESID 71 (A): CB 21.994 21.994 21.861 0.133 RESID 71 (A): H 7.529 7.529 7.314 0.215 RESID 72 (I): N 110.818 110.818 113.976 -3.158 RESID 72 (I): HA 5.249 5.249 4.466 0.783 RESID 72 (I): CA 58.821 58.821 60.418 -1.597 RESID 72 (I): CB 43.709 43.709 42.127 1.582 RESID 72 (I): H 8.449 8.449 8.614 -0.165 RESID 73 (D): N 117.790 117.790 121.445 -3.655 RESID 73 (D): HA 6.094 6.094 5.707 0.387 RESID 73 (D): CA 52.090 52.090 53.175 -1.085 RESID 73 (D): CB 42.655 42.655 45.399 -2.744 RESID 73 (D): H 8.442 8.442 8.810 -0.368 RESID 74 (F): N 122.479 122.479 120.307 2.172 RESID 74 (F): HA 6.173 6.173 5.443 0.730 RESID 74 (F): CA 54.775 54.775 56.251 -1.476 RESID 74 (F): CB 44.115 44.115 42.486 1.629 RESID 74 (F): H 9.463 9.463 8.604 0.859 RESID 75 (A): N 118.862 118.862 121.668 -2.806 RESID 75 (A): HA 4.453 4.453 4.468 -0.015 RESID 75 (A): CA 50.134 50.134 48.878 1.256 RESID 75 (A): CB 21.020 21.020 21.383 -0.363 RESID 75 (A): H 8.575 8.575 8.904 -0.329 RESID 76 (P): HA 4.466 4.466 4.565 -0.099 RESID 76 (P): CA 62.353 62.353 62.767 -0.414 RESID 76 (P): CB 32.135 32.135 30.853 1.282 RESID 77 (Y): N 126.211 126.211 126.066 0.145 RESID 77 (Y): HA 4.835 4.835 4.630 0.205 RESID 77 (Y): CA 56.830 56.830 58.777 -1.947 RESID 77 (Y): CB 40.384 40.384 40.535 -0.151 RESID 77 (Y): H 8.357 8.357 8.482 -0.125 RESID 78 (I): N 124.613 124.613 125.503 -0.890 RESID 78 (I): HA 4.210 4.210 4.279 -0.069 RESID 78 (I): CA 59.941 59.941 60.520 -0.579 RESID 78 (I): CB 40.652 40.652 41.661 -1.009 RESID 78 (I): H 8.334 8.334 9.017 -0.683 RESID 79 (N): N 126.361 126.361 124.833 1.528 RESID 79 (N): HA 4.339 4.339 4.427 -0.088 RESID 79 (N): CA 53.937 53.937 53.711 0.226 RESID 79 (N): CB 36.887 36.887 37.938 -1.052 RESID 79 (N): H 9.444 9.444 9.206 0.238 RESID 80 (G): N 102.068 102.068 102.252 -0.184 RESID 80 (G): CA 45.663 45.663 45.902 -0.239 RESID 80 (G): H 8.240 8.240 8.842 -0.602 RESID 81 (K): N 117.260 117.260 117.415 -0.155 RESID 81 (K): HA 4.534 4.534 4.348 0.186 RESID 81 (K): CA 54.226 54.226 54.209 0.017 RESID 81 (K): CB 35.655 35.655 36.205 -0.550 RESID 81 (K): H 7.046 7.046 7.443 -0.397 RESID 82 (I): N 122.347 122.347 120.091 2.256 RESID 82 (I): HA 4.091 4.091 3.336 0.755 RESID 82 (I): CA 62.621 62.621 62.084 0.537 RESID 82 (I): CB 37.833 37.833 37.952 -0.119 RESID 82 (I): H 8.418 8.418 8.126 0.292 RESID 83 (D): N 128.498 128.498 127.510 0.988 RESID 83 (D): HA 4.808 4.808 4.772 0.036 RESID 83 (D): CA 51.619 51.619 53.137 -1.518 RESID 83 (D): CB 41.079 41.079 40.094 0.985 RESID 83 (D): H 8.028 8.028 8.140 -0.112 RESID 84 (W): N 121.807 121.807 122.135 -0.328 RESID 84 (W): HA 4.574 4.574 4.664 -0.090 RESID 84 (W): CA 58.456 58.456 58.408 0.048 RESID 84 (W): CB 30.177 30.177 30.137 0.040 RESID 84 (W): H 8.081 8.081 7.942 0.139 RESID 85 (N): N 113.227 113.227 115.488 -2.261 RESID 85 (N): HA 4.975 4.975 4.902 0.073 RESID 85 (N): CA 53.430 53.430 53.090 0.340 RESID 85 (N): CB 40.162 40.162 39.486 0.676 RESID 85 (N): H 8.386 8.386 8.330 0.056 RESID 86 (D): N 118.821 118.821 120.958 -2.137 RESID 86 (D): HA 4.813 4.813 4.884 -0.071 RESID 86 (D): CA 52.255 52.255 53.045 -0.790 RESID 86 (D): CB 37.613 37.613 40.386 -2.772 RESID 86 (D): H 7.405 7.405 7.855 -0.450 RESID 87 (L): N 127.177 127.177 120.269 6.908 RESID 87 (L): HA 4.055 4.055 4.298 -0.243 RESID 87 (L): CA 58.321 58.321 57.022 1.299 RESID 87 (L): CB 40.887 40.887 41.991 -1.104 RESID 87 (L): H 8.274 8.274 8.118 0.156 RESID 88 (E): N 114.132 114.132 120.961 -6.829 RESID 88 (E): HA 3.938 3.938 4.036 -0.098 RESID 88 (E): CA 59.437 59.437 59.234 0.203 RESID 88 (E): CB 27.987 27.987 29.226 -1.238 RESID 88 (E): H 8.257 8.257 7.927 0.330 RESID 89 (A): N 122.075 122.075 121.538 0.537 RESID 89 (A): HA 3.799 3.799 4.343 -0.544 RESID 89 (A): CA 54.703 54.703 54.725 -0.022 RESID 89 (A): CB 17.635 17.635 18.042 -0.407 RESID 89 (A): H 7.418 7.418 8.088 -0.670 RESID 90 (F): N 116.551 116.551 118.624 -2.073 RESID 90 (F): HA 4.025 4.025 4.375 -0.350 RESID 90 (F): CA 64.150 64.150 61.234 2.916 RESID 90 (F): CB 38.965 38.965 39.163 -0.198 RESID 90 (F): H 7.777 7.777 7.683 0.094 RESID 91 (W): N 119.390 119.390 120.626 -1.236 RESID 91 (W): HA 4.578 4.578 4.406 0.172 RESID 91 (W): CA 59.217 59.217 60.055 -0.838 RESID 91 (W): CB 29.802 29.802 28.843 0.959 RESID 91 (W): H 7.821 7.821 8.433 -0.612 RESID 92 (A): N 121.275 121.275 121.621 -0.346 RESID 92 (A): HA 4.124 4.124 4.002 0.122 RESID 92 (A): CA 55.229 55.229 54.766 0.463 RESID 92 (A): CB 18.870 18.870 18.343 0.527 RESID 92 (A): H 8.242 8.242 7.555 0.687 RESID 93 (V): N 120.454 120.454 119.073 1.381 RESID 93 (V): HA 3.600 3.600 3.755 -0.155 RESID 93 (V): CA 66.424 66.424 64.967 1.457 RESID 93 (V): CB 30.676 30.676 31.408 -0.732 RESID 93 (V): H 8.259 8.259 7.944 0.315 RESID 94 (K): N 122.098 122.098 120.206 1.892 RESID 94 (K): HA 3.690 3.690 4.082 -0.392 RESID 94 (K): CA 60.959 60.959 60.159 0.800 RESID 94 (K): CB 31.484 31.484 32.182 -0.698 RESID 94 (K): H 8.382 8.382 8.504 -0.122 RESID 95 (K): N 118.030 118.030 119.326 -1.296 RESID 95 (K): HA 3.958 3.958 4.555 -0.597 RESID 95 (K): CA 59.212 59.212 59.110 0.102 RESID 95 (K): CB 31.219 31.219 32.184 -0.965 RESID 95 (K): H 7.957 7.957 7.599 0.358 RESID 96 (A): N 124.359 124.359 122.049 2.310 RESID 96 (A): HA 4.229 4.229 4.105 0.124 RESID 96 (A): CA 55.422 55.422 54.840 0.583 RESID 96 (A): CB 17.148 17.148 17.946 -0.798 RESID 96 (A): H 7.668 7.668 7.536 0.132 RESID 97 (F): N 117.446 117.446 118.949 -1.503 RESID 97 (F): HA 3.883 3.883 4.141 -0.258 RESID 97 (F): CA 63.187 63.187 62.519 0.668 RESID 97 (F): CB 40.401 40.401 39.462 0.939 RESID 97 (F): H 8.369 8.369 7.875 0.494 RESID 98 (E): N 119.148 119.148 118.056 1.092 RESID 98 (E): HA 4.140 4.140 3.910 0.230 RESID 98 (E): CA 59.610 59.610 58.888 0.722 RESID 98 (E): CB 29.444 29.444 28.953 0.491 RESID 98 (E): H 8.821 8.821 8.097 0.724 RESID 99 (Q): N 120.727 120.727 118.686 2.041 RESID 99 (Q): HA 4.061 4.061 4.159 -0.098 RESID 99 (Q): CA 59.130 59.130 58.033 1.097 RESID 99 (Q): CB 27.524 27.524 28.998 -1.474 RESID 99 (Q): H 8.436 8.436 8.000 0.436 RESID 100 (A): N 122.603 122.603 122.192 0.411 RESID 100 (A): HA 3.886 3.886 4.017 -0.131 RESID 100 (A): CA 55.399 55.399 54.868 0.531 RESID 100 (A): CB 19.472 19.472 18.181 1.291 RESID 100 (A): H 8.433 8.433 8.224 0.209 RESID 101 (G): N 104.253 104.253 104.567 -0.314 RESID 101 (G): CA 47.843 47.843 46.455 1.388 RESID 101 (G): H 9.035 9.035 8.098 0.937 RESID 102 (K): N 121.912 121.912 121.688 0.224 RESID 102 (K): HA 4.116 4.116 4.036 0.080 RESID 102 (K): CA 59.314 59.314 59.206 0.108 RESID 102 (K): CB 32.179 32.179 32.173 0.006 RESID 102 (K): H 7.928 7.928 7.814 0.114 RESID 103 (E): N 119.382 119.382 118.365 1.017 RESID 103 (E): HA 3.989 3.989 4.164 -0.175 RESID 103 (E): CA 59.093 59.093 58.213 0.880 RESID 103 (E): CB 30.127 30.127 29.345 0.782 RESID 103 (E): H 8.406 8.406 7.639 0.767 RESID 104 (L): N 115.551 115.551 118.949 -3.398 RESID 104 (L): HA 4.360 4.360 4.112 0.248 RESID 104 (L): CA 55.185 55.185 56.103 -0.918 RESID 104 (L): CB 43.105 43.105 42.339 0.766 RESID 104 (L): H 7.999 7.999 8.175 -0.176 RESID 105 (G): N 110.561 110.561 105.747 4.814 RESID 105 (G): CA 46.480 46.480 45.636 0.844 RESID 105 (G): H 7.898 7.898 7.662 0.236 RESID 106 (I): N 121.745 121.745 122.159 -0.414 RESID 106 (I): HA 4.227 4.227 3.944 0.283 RESID 106 (I): CA 59.717 59.717 61.723 -2.006 RESID 106 (I): CB 41.096 41.096 38.620 2.476 RESID 106 (I): H 8.428 8.428 7.729 0.699 RESID 107 (K): N 127.736 127.736 128.379 -0.643 RESID 107 (K): HA 4.275 4.275 4.156 0.119 RESID 107 (K): CA 57.224 57.224 57.378 -0.154 RESID 107 (K): CB 32.752 32.752 32.185 0.567 RESID 107 (K): H 8.489 8.489 8.543 -0.054 RESID 108 (L): N 122.881 122.881 125.095 -2.214 RESID 108 (L): HA 5.235 5.235 4.696 0.539 RESID 108 (L): CA 53.287 53.287 54.141 -0.854 RESID 108 (L): CB 47.016 47.016 45.103 1.913 RESID 108 (L): H 8.049 8.049 8.198 -0.149 RESID 109 (R): N 120.726 120.726 124.603 -3.877 RESID 109 (R): HA 4.438 4.438 3.965 0.473 RESID 109 (R): CA 55.193 55.193 55.969 -0.776 RESID 109 (R): CB 33.519 33.519 33.528 -0.009 RESID 109 (R): H 8.736 8.736 8.032 0.704 RESID 110 (F): N 121.516 121.516 121.898 -0.382 RESID 110 (F): HA 5.303 5.303 4.984 0.319 RESID 110 (F): CA 56.644 56.644 55.484 1.160 RESID 110 (F): CB 40.602 40.602 39.430 1.172 RESID 110 (F): H 8.707 8.707 8.079 0.628 RESID 111 (G): N 108.992 108.992 111.131 -2.139 RESID 111 (G): CA 45.604 45.604 45.188 0.416 RESID 111 (G): H 7.819 7.819 8.618 -0.799 RESID 112 (A): N 111.448 111.448 123.631 -12.183 RESID 112 (A): HA 3.858 3.858 4.533 -0.675 RESID 112 (A): CA 52.083 52.083 52.902 -0.819 RESID 112 (A): CB 18.655 18.655 19.995 -1.340 RESID 112 (A): H 7.945 7.945 8.216 -0.271 RESID 113 (D): N 106.770 106.770 117.616 -10.846 RESID 113 (D): HA 5.157 5.157 4.687 0.470 RESID 113 (D): CA 52.285 52.285 54.641 -2.356 RESID 113 (D): CB 41.465 41.465 40.963 0.502 RESID 113 (D): H 7.000 7.000 8.106 -1.106 RESID 114 (W): N 119.829 119.829 121.549 -1.720 RESID 114 (W): HA 4.184 4.184 4.455 -0.271 RESID 114 (W): CA 61.455 61.455 59.811 1.644 RESID 114 (W): CB 26.427 26.427 28.853 -2.426 RESID 114 (W): H 7.589 7.589 8.078 -0.489 RESID 115 (N): N 117.900 117.900 118.569 -0.669 RESID 115 (N): HA 4.548 4.548 4.535 0.013 RESID 115 (N): CA 55.955 55.955 55.613 0.342 RESID 115 (N): CB 36.818 36.818 37.991 -1.173 RESID 115 (N): H 9.503 9.503 8.716 0.787 RESID 116 (A): N 123.758 123.758 119.573 4.185 RESID 116 (A): HA 4.181 4.181 4.479 -0.298 RESID 116 (A): CA 53.111 53.111 53.622 -0.511 RESID 116 (A): CB 16.596 16.596 18.806 -2.210 RESID 116 (A): H 8.079 8.079 7.922 0.157 RESID 117 (S): N 116.009 116.009 115.059 0.950 RESID 117 (S): HA 4.417 4.417 4.235 0.182 RESID 117 (S): CA 59.433 59.433 60.903 -1.470 RESID 117 (S): CB 65.026 65.026 63.421 1.605 RESID 117 (S): H 9.460 9.460 7.993 1.467 RESID 118 (G): N 115.031 115.031 109.668 5.363 RESID 118 (G): CA 45.197 45.197 45.077 0.120 RESID 118 (G): H 10.733 10.733 8.100 2.633 RESID 119 (D): N 116.435 116.435 120.383 -3.948 RESID 119 (D): HA 4.590 4.590 4.759 -0.169 RESID 119 (D): CA 53.181 53.181 53.892 -0.711 RESID 119 (D): CB 43.864 43.864 42.013 1.851 RESID 119 (D): H 7.770 7.770 8.207 -0.437 RESID 120 (Y): N 120.253 120.253 119.231 1.022 RESID 120 (Y): HA 6.088 6.088 4.497 1.591 RESID 120 (Y): CA 56.003 56.003 58.728 -2.725 RESID 120 (Y): CB 40.371 40.371 40.054 0.317 RESID 120 (Y): H 6.801 6.801 8.509 -1.708 RESID 121 (H): HA 4.537 4.537 4.365 0.172 RESID 121 (H): CA 59.002 59.002 57.913 1.089 RESID 121 (H): CB 27.950 27.950 29.814 -1.864 RESID 122 (D): N 111.622 111.622 117.931 -6.309 RESID 122 (D): HA 4.815 4.815 4.322 0.493 RESID 122 (D): CA 51.612 51.612 54.732 -3.120 RESID 122 (D): CB 36.980 36.980 40.176 -3.196 RESID 122 (D): H 8.154 8.154 7.814 0.340 RESID 124 (I): N 119.763 119.763 116.567 3.196 RESID 124 (I): HA 3.843 3.843 3.848 -0.005 RESID 124 (I): CA 64.714 64.714 62.520 2.194 RESID 124 (I): CB 36.859 36.859 36.896 -0.037 RESID 124 (I): H 7.639 7.639 8.442 -0.803 RESID 125 (K): N 121.010 121.010 118.494 2.516 RESID 125 (K): HA 4.109 4.109 4.106 0.003 RESID 125 (K): CA 59.241 59.241 57.748 1.493 RESID 125 (K): CB 31.985 31.985 31.936 0.049 RESID 125 (K): H 7.739 7.739 8.239 -0.500 RESID 126 (R): N 115.276 115.276 116.637 -1.361 RESID 126 (R): HA 4.338 4.338 4.425 -0.087 RESID 126 (R): CA 57.189 57.189 55.367 1.822 RESID 126 (R): CB 31.015 31.015 31.247 -0.232 RESID 126 (R): H 7.904 7.904 7.280 0.624 RESID 127 (G): N 107.767 107.767 108.618 -0.851 RESID 127 (G): CA 45.822 45.822 46.067 -0.245 RESID 127 (G): H 7.912 7.912 8.342 -0.430 RESID 128 (T): N 107.570 107.570 113.369 -5.799 RESID 128 (T): HA 4.252 4.252 4.266 -0.014 RESID 128 (T): CA 60.620 60.620 61.370 -0.750 RESID 128 (T): CB 69.224 69.224 70.133 -0.909 RESID 128 (T): H 8.121 8.121 7.540 0.581 RESID 129 (Y): N 123.143 123.143 121.278 1.865 RESID 129 (Y): HA 4.173 4.173 4.154 0.019 RESID 129 (Y): CA 61.448 61.448 58.490 2.958 RESID 129 (Y): CB 38.796 38.796 38.885 -0.089 RESID 129 (Y): H 7.209 7.209 8.597 -1.388 RESID 130 (D): N 117.930 117.930 120.970 -3.040 RESID 130 (D): HA 4.641 4.641 4.300 0.341 RESID 130 (D): CA 53.440 53.440 55.940 -2.500 RESID 130 (D): CB 43.221 43.221 40.075 3.146 RESID 130 (D): H 8.216 8.216 7.440 0.776 RESID 132 (G): N 107.481 107.481 109.530 -2.049 RESID 132 (G): CA 44.013 44.013 44.780 -0.767 RESID 132 (G): H 8.304 8.304 7.620 0.684 RESID 133 (H): N 117.609 117.609 120.929 -3.320 RESID 133 (H): HA 5.430 5.430 4.540 0.890 RESID 133 (H): CA 57.155 57.155 57.239 -0.084 RESID 133 (H): CB 31.667 31.667 29.568 2.099 RESID 133 (H): H 6.942 6.942 7.737 -0.795 RESID 134 (V): N 133.201 133.201 123.582 9.619 RESID 134 (V): HA 4.254 4.254 4.594 -0.340 RESID 134 (V): CA 61.676 61.676 60.007 1.669 RESID 134 (V): CB 34.775 34.775 33.281 1.494 RESID 134 (V): H 9.127 9.127 8.244 0.883 RESID 135 (E): N 119.904 119.904 123.007 -3.103 RESID 135 (E): HA 5.458 5.458 4.987 0.471 RESID 135 (E): CA 52.126 52.126 53.973 -1.847 RESID 135 (E): CB 34.550 34.550 33.642 0.908 RESID 135 (E): H 8.501 8.501 8.164 0.337 RESID 136 (L): N 119.357 119.357 122.727 -3.370 RESID 136 (L): HA 4.432 4.432 4.606 -0.174 RESID 136 (L): CA 54.772 54.772 54.915 -0.143 RESID 136 (L): CB 42.524 42.524 42.398 0.126 RESID 136 (L): H 8.280 8.280 8.426 -0.146 N HA C CA CB H RESID 4 (K): -4.078 0.340 ----- 0.747 0.899 1.031 RESID 5 (F): 4.523 0.428 ----- 1.321 0.953 0.841 RESID 6 (G): -2.143 ----- ----- -0.756 ----- 0.235 RESID 7 (K): 0.190 -0.008 ----- 0.820 0.002 0.025 RESID 8 (N): 0.719 -0.085 ----- 0.811 -1.073 0.763 RESID 9 (S): 2.037 0.183 ----- 0.528 -0.043 -0.098 RESID 10 (E): 0.033 -0.054 ----- -0.154 -1.272 -0.055 RESID 11 (K): 1.439 -0.070 ----- 1.021 0.209 0.494 RESID 12 (Q): -4.458 0.032 ----- -1.559 -0.238 -0.511 RESID 13 (L): 2.975 -0.369 ----- 0.858 2.069 0.476 RESID 14 (A): -3.549 -0.169 ----- -0.035 -0.794 0.141 RESID 15 (T): -5.689 0.001 ----- 1.237 0.427 0.056 RESID 16 (V): -11.108 0.910 ----- -2.578 -0.033 -0.199 RESID 17 (K): -8.900 -0.089 ----- -2.436 0.643 0.261 RESID 18 (P): ----- -0.264 ----- 2.640 0.003 ----- RESID 19 (E): -0.141 -0.414 ----- 4.458 -0.345 1.010 RESID 20 (L): -0.802 0.287 ----- -2.092 1.073 -0.798 RESID 21 (Q): 0.032 -0.166 ----- 1.451 0.212 -0.607 RESID 22 (K): -3.146 -0.055 ----- 0.401 0.658 -0.129 RESID 23 (V): -0.922 -0.103 ----- 0.289 0.605 0.057 RESID 24 (A): -0.240 0.305 ----- 0.039 -0.317 0.813 RESID 25 (R): -4.889 -0.007 ----- 0.987 -1.119 -0.128 RESID 26 (R): 0.829 0.239 ----- -2.042 -1.160 -0.383 RESID 27 (A): -0.528 -0.276 ----- 0.377 -1.869 0.535 RESID 28 (L): -0.956 -0.130 ----- -0.461 -1.710 -0.257 RESID 29 (E): -2.657 -0.093 ----- 0.468 -0.529 -0.347 RESID 30 (L): -1.725 0.299 ----- -1.380 2.070 -0.789 RESID 31 (S): 2.284 0.353 ----- -1.287 1.631 -0.076 RESID 32 (P): ----- 0.396 ----- -0.323 -0.343 ----- RESID 33 (Y): -3.051 0.044 ----- 0.547 2.317 0.640 RESID 34 (D): 6.779 -1.147 ----- -2.298 -4.388 0.034 RESID 35 (F): 2.661 -0.284 ----- -1.079 -2.004 -0.820 RESID 36 (T): -4.393 0.201 ----- -1.056 1.717 0.206 RESID 37 (I): -4.381 0.505 ----- -4.225 -2.781 -0.575 RESID 38 (V): -0.938 -0.274 ----- 0.190 -0.346 0.146 RESID 39 (Q): -1.168 -0.727 ----- 1.080 0.197 -0.468 RESID 40 (G): 6.556 ----- ----- -0.124 ----- -0.608 RESID 41 (I): 12.061 0.203 ----- 2.726 -2.910 0.746 RESID 42 (R): -3.760 0.172 ----- -1.137 2.495 -1.491 RESID 43 (T): -1.991 0.156 ----- -0.682 0.876 0.022 RESID 44 (V): 6.939 -0.152 ----- -0.234 0.930 0.265 RESID 45 (A): 3.606 -0.240 ----- -0.042 -0.657 0.397 RESID 46 (Q): -1.631 0.177 ----- -1.569 0.496 0.177 RESID 47 (S): 1.832 0.167 ----- -0.789 0.977 0.196 RESID 48 (A): 3.163 -0.119 ----- -0.357 -0.568 0.213 RESID 49 (Q): 1.496 -0.059 ----- 0.596 0.214 0.254 RESID 50 (N): -0.583 0.213 ----- -2.775 -0.168 0.010 RESID 51 (I): 4.186 -0.130 ----- 1.489 2.559 0.488 RESID 52 (A): 1.854 0.262 ----- -1.578 0.204 -0.007 RESID 53 (N): 0.415 0.129 ----- -0.945 -0.198 0.296 RESID 54 (G): 1.156 ----- ----- 0.756 ----- 0.398 RESID 55 (T): -2.201 -0.222 ----- 0.426 0.158 0.355 RESID 56 (S): -3.748 0.089 ----- -0.887 0.737 -0.317 RESID 57 (F): 0.522 0.324 ----- -2.727 0.071 0.197 RESID 58 (L): 3.252 -0.329 ----- 1.163 1.356 0.141 RESID 59 (K): -2.183 0.095 ----- -1.542 0.863 0.358 RESID 60 (D): -3.894 -0.059 ----- 0.836 -0.244 -0.176 RESID 61 (P): ----- -0.196 ----- 0.226 1.138 ----- RESID 62 (S): -1.023 -0.180 ----- 1.788 -0.536 0.203 RESID 63 (K): 0.705 0.098 ----- -1.353 -3.345 0.130 RESID 65 (K): 5.398 -0.424 ----- 7.342 -1.211 -0.656 RESID 66 (H): 1.476 0.159 ----- -0.038 -0.978 0.179 RESID 67 (I): 0.717 0.367 ----- 0.328 1.354 -0.560 RESID 68 (T): -6.554 -0.025 ----- -0.451 -0.493 -0.628 RESID 69 (G): -4.038 ----- ----- 0.626 ----- -0.746 RESID 70 (D): -3.275 0.119 ----- 1.268 3.234 -0.135 RESID 71 (A): -0.274 0.017 ----- 0.176 0.133 0.215 RESID 72 (I): -3.158 0.783 ----- -1.597 1.582 -0.165 RESID 73 (D): -3.655 0.387 ----- -1.085 -2.744 -0.368 RESID 74 (F): 2.172 0.730 ----- -1.476 1.629 0.859 RESID 75 (A): -2.806 -0.015 ----- 1.256 -0.363 -0.329 RESID 76 (P): ----- -0.099 ----- -0.414 1.282 ----- RESID 77 (Y): 0.145 0.205 ----- -1.947 -0.151 -0.125 RESID 78 (I): -0.890 -0.069 ----- -0.579 -1.009 -0.683 RESID 79 (N): 1.528 -0.088 ----- 0.226 -1.052 0.238 RESID 80 (G): -0.184 ----- ----- -0.239 ----- -0.602 RESID 81 (K): -0.155 0.186 ----- 0.017 -0.550 -0.397 RESID 82 (I): 2.256 0.755 ----- 0.537 -0.119 0.292 RESID 83 (D): 0.988 0.036 ----- -1.518 0.985 -0.112 RESID 84 (W): -0.328 -0.090 ----- 0.048 0.040 0.139 RESID 85 (N): -2.261 0.073 ----- 0.340 0.676 0.056 RESID 86 (D): -2.137 -0.071 ----- -0.790 -2.772 -0.450 RESID 87 (L): 6.908 -0.243 ----- 1.299 -1.104 0.156 RESID 88 (E): -6.829 -0.098 ----- 0.203 -1.238 0.330 RESID 89 (A): 0.537 -0.544 ----- -0.022 -0.407 -0.670 RESID 90 (F): -2.073 -0.350 ----- 2.916 -0.198 0.094 RESID 91 (W): -1.236 0.172 ----- -0.838 0.959 -0.612 RESID 92 (A): -0.346 0.122 ----- 0.463 0.527 0.687 RESID 93 (V): 1.381 -0.155 ----- 1.457 -0.732 0.315 RESID 94 (K): 1.892 -0.392 ----- 0.800 -0.698 -0.122 RESID 95 (K): -1.296 -0.597 ----- 0.102 -0.965 0.358 RESID 96 (A): 2.310 0.124 ----- 0.583 -0.798 0.132 RESID 97 (F): -1.503 -0.258 ----- 0.668 0.939 0.494 RESID 98 (E): 1.092 0.230 ----- 0.722 0.491 0.724 RESID 99 (Q): 2.041 -0.098 ----- 1.097 -1.474 0.436 RESID 100 (A): 0.411 -0.131 ----- 0.531 1.291 0.209 RESID 101 (G): -0.314 ----- ----- 1.388 ----- 0.937 RESID 102 (K): 0.224 0.080 ----- 0.108 0.006 0.114 RESID 103 (E): 1.017 -0.175 ----- 0.880 0.782 0.767 RESID 104 (L): -3.398 0.248 ----- -0.918 0.766 -0.176 RESID 105 (G): 4.814 ----- ----- 0.844 ----- 0.236 RESID 106 (I): -0.414 0.283 ----- -2.006 2.476 0.699 RESID 107 (K): -0.643 0.119 ----- -0.154 0.567 -0.054 RESID 108 (L): -2.214 0.539 ----- -0.854 1.913 -0.149 RESID 109 (R): -3.877 0.473 ----- -0.776 -0.009 0.704 RESID 110 (F): -0.382 0.319 ----- 1.160 1.172 0.628 RESID 111 (G): -2.139 ----- ----- 0.416 ----- -0.799 RESID 112 (A): -12.183 -0.675 ----- -0.819 -1.340 -0.271 RESID 113 (D): -10.846 0.470 ----- -2.356 0.502 -1.106 RESID 114 (W): -1.720 -0.271 ----- 1.644 -2.426 -0.489 RESID 115 (N): -0.669 0.013 ----- 0.342 -1.173 0.787 RESID 116 (A): 4.185 -0.298 ----- -0.511 -2.210 0.157 RESID 117 (S): 0.950 0.182 ----- -1.470 1.605 1.467 RESID 118 (G): 5.363 ----- ----- 0.120 ----- 2.633 RESID 119 (D): -3.948 -0.169 ----- -0.711 1.851 -0.437 RESID 120 (Y): 1.022 1.591 ----- -2.725 0.317 -1.708 RESID 121 (H): ----- 0.172 ----- 1.089 -1.864 ----- RESID 122 (D): -6.309 0.493 ----- -3.120 -3.196 0.340 RESID 124 (I): 3.196 -0.005 ----- 2.194 -0.037 -0.803 RESID 125 (K): 2.516 0.003 ----- 1.493 0.049 -0.500 RESID 126 (R): -1.361 -0.087 ----- 1.822 -0.232 0.624 RESID 127 (G): -0.851 ----- ----- -0.245 ----- -0.430 RESID 128 (T): -5.799 -0.014 ----- -0.750 -0.909 0.581 RESID 129 (Y): 1.865 0.019 ----- 2.958 -0.089 -1.388 RESID 130 (D): -3.040 0.341 ----- -2.500 3.146 0.776 RESID 132 (G): -2.049 ----- ----- -0.767 ----- 0.684 RESID 133 (H): -3.320 0.890 ----- -0.084 2.099 -0.795 RESID 134 (V): 9.619 -0.340 ----- 1.669 1.494 0.883 RESID 135 (E): -3.103 0.471 ----- -1.847 0.908 0.337 RESID 136 (L): -3.370 -0.174 ----- -0.143 0.126 -0.146 DATA CS_STAT_INFO N RMS: 3.726 ppm Count: 126 Average Difference: 0.550 +/- 3.700 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 140 Average Difference: -0.059 +/- 0.358 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.537 ppm Count: 131 Average Difference: 0.046 +/- 1.543 ppm DATA CS_STAT_INFO CB RMS: 1.377 ppm Count: 120 Average Difference: -0.025 +/- 1.382 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 126 Average Difference: -0.052 +/- 0.597 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (F): N 121.785 121.785 120.121 1.664 RESID 3 (F): HA 4.792 4.792 3.998 0.794 RESID 3 (F): CA 56.407 56.407 59.624 -3.217 RESID 3 (F): CB 40.111 40.111 39.286 0.825 RESID 3 (F): H 8.534 8.534 8.063 0.471 RESID 4 (K): N 119.409 119.409 123.980 -4.571 RESID 4 (K): HA 4.452 4.452 4.063 0.389 RESID 4 (K): CA 54.774 54.774 53.765 1.009 RESID 4 (K): CB 35.710 35.710 35.122 0.588 RESID 4 (K): H 8.367 8.367 7.228 1.139 RESID 5 (F): N 124.495 124.495 120.603 3.892 RESID 5 (F): HA 4.873 4.873 4.436 0.437 RESID 5 (F): CA 58.636 58.636 57.316 1.320 RESID 5 (F): CB 39.217 39.217 38.276 0.941 RESID 5 (F): H 8.603 8.603 7.843 0.760 RESID 6 (G): N 108.622 108.622 110.695 -2.073 RESID 6 (G): CA 43.819 43.819 44.559 -0.740 RESID 6 (G): H 8.559 8.559 8.307 0.252 RESID 7 (K): N 119.341 119.341 119.095 0.246 RESID 7 (K): HA 3.958 3.958 3.997 -0.039 RESID 7 (K): CA 60.087 60.087 58.915 1.172 RESID 7 (K): CB 32.399 32.399 32.419 -0.020 RESID 7 (K): H 8.692 8.692 8.640 0.052 RESID 8 (N): N 118.555 118.555 117.897 0.658 RESID 8 (N): HA 4.551 4.551 4.632 -0.081 RESID 8 (N): CA 56.776 56.776 56.022 0.754 RESID 8 (N): CB 36.961 36.961 38.056 -1.095 RESID 8 (N): H 9.185 9.185 8.440 0.745 RESID 9 (S): N 118.632 118.632 116.337 2.295 RESID 9 (S): HA 4.283 4.283 4.123 0.160 RESID 9 (S): CA 62.790 62.790 61.904 0.886 RESID 9 (S): CB 62.790 62.790 62.715 0.075 RESID 9 (S): H 8.076 8.076 8.151 -0.075 RESID 10 (E): N 120.882 120.882 121.151 -0.269 RESID 10 (E): HA 3.977 3.977 4.060 -0.083 RESID 10 (E): CA 59.409 59.409 59.694 -0.285 RESID 10 (E): CB 28.556 28.556 29.806 -1.250 RESID 10 (E): H 8.351 8.351 8.336 0.015 RESID 11 (K): N 120.030 120.030 118.802 1.228 RESID 11 (K): HA 4.056 4.056 4.117 -0.061 RESID 11 (K): CA 59.477 59.477 58.762 0.715 RESID 11 (K): CB 32.032 32.032 31.687 0.345 RESID 11 (K): H 7.937 7.937 7.487 0.450 RESID 12 (Q): N 114.749 114.749 119.418 -4.669 RESID 12 (Q): HA 4.147 4.147 4.090 0.057 RESID 12 (Q): CA 57.373 57.373 59.161 -1.788 RESID 12 (Q): CB 28.511 28.511 28.799 -0.288 RESID 12 (Q): H 7.562 7.562 8.008 -0.446 RESID 13 (L): N 121.751 121.751 117.963 3.788 RESID 13 (L): HA 3.880 3.880 4.249 -0.369 RESID 13 (L): CA 57.080 57.080 56.309 0.771 RESID 13 (L): CB 42.413 42.413 40.650 1.763 RESID 13 (L): H 8.725 8.725 8.133 0.592 RESID 14 (A): N 116.323 116.323 119.995 -3.672 RESID 14 (A): HA 4.070 4.070 4.162 -0.092 RESID 14 (A): CA 53.706 53.706 54.075 -0.369 RESID 14 (A): CB 18.020 18.020 18.655 -0.635 RESID 14 (A): H 7.574 7.574 7.804 -0.230 RESID 15 (T): N 104.034 104.034 111.984 -7.950 RESID 15 (T): HA 4.431 4.431 4.417 0.014 RESID 15 (T): CA 62.381 62.381 63.423 -1.042 RESID 15 (T): CB 70.327 70.327 69.851 0.476 RESID 15 (T): H 7.326 7.326 7.475 -0.149 RESID 16 (V): N 112.438 112.438 122.246 -9.808 RESID 16 (V): HA 4.922 4.922 3.824 1.098 RESID 16 (V): CA 59.661 59.661 63.725 -4.064 RESID 16 (V): CB 32.989 32.989 32.739 0.250 RESID 16 (V): H 7.164 7.164 7.246 -0.082 RESID 17 (K): N 120.729 120.729 128.611 -7.882 RESID 17 (K): HA 4.230 4.230 4.332 -0.102 RESID 17 (K): CA 55.486 55.486 57.740 -2.254 RESID 17 (K): CB 32.079 32.079 31.069 1.010 RESID 17 (K): H 8.907 8.907 8.674 0.233 RESID 18 (P): HA 4.130 4.130 4.464 -0.334 RESID 18 (P): CA 65.813 65.813 63.071 2.742 RESID 18 (P): CB 31.864 31.864 31.943 -0.079 RESID 19 (E): N 117.608 117.608 117.751 -0.143 RESID 19 (E): HA 4.011 4.011 4.415 -0.404 RESID 19 (E): CA 61.031 61.031 56.651 4.380 RESID 19 (E): CB 29.117 29.117 29.119 -0.002 RESID 19 (E): H 9.714 9.714 8.718 0.996 RESID 20 (L): N 117.938 117.938 118.659 -0.721 RESID 20 (L): HA 4.258 4.258 3.969 0.289 RESID 20 (L): CA 56.261 56.261 58.044 -1.783 RESID 20 (L): CB 41.894 41.894 40.745 1.149 RESID 20 (L): H 7.188 7.188 7.923 -0.735 RESID 21 (Q): N 118.367 118.367 118.252 0.115 RESID 21 (Q): HA 3.831 3.831 4.003 -0.172 RESID 21 (Q): CA 60.100 60.100 58.607 1.493 RESID 21 (Q): CB 27.745 27.745 27.598 0.147 RESID 21 (Q): H 7.805 7.805 8.423 -0.618 RESID 22 (K): N 116.715 116.715 120.262 -3.547 RESID 22 (K): HA 3.962 3.962 3.945 0.017 RESID 22 (K): CA 59.816 59.816 59.657 0.159 RESID 22 (K): CB 32.520 32.520 31.968 0.551 RESID 22 (K): H 8.143 8.143 8.168 -0.025 RESID 23 (V): N 118.397 118.397 118.820 -0.423 RESID 23 (V): HA 3.591 3.591 3.600 -0.009 RESID 23 (V): CA 66.313 66.313 66.039 0.274 RESID 23 (V): CB 31.529 31.529 31.223 0.306 RESID 23 (V): H 7.715 7.715 7.601 0.114 RESID 24 (A): N 121.929 121.929 121.843 0.086 RESID 24 (A): HA 4.024 4.024 3.340 0.684 RESID 24 (A): CA 55.444 55.444 55.215 0.229 RESID 24 (A): CB 18.086 18.086 18.347 -0.261 RESID 24 (A): H 8.307 8.307 7.289 1.018 RESID 25 (R): N 114.491 114.491 119.077 -4.586 RESID 25 (R): HA 4.114 4.114 4.176 -0.062 RESID 25 (R): CA 60.717 60.717 59.940 0.777 RESID 25 (R): CB 29.257 29.257 30.416 -1.159 RESID 25 (R): H 8.224 8.224 8.549 -0.325 RESID 26 (R): N 119.944 119.944 118.935 1.009 RESID 26 (R): HA 4.223 4.223 3.982 0.241 RESID 26 (R): CA 57.097 57.097 59.209 -2.112 RESID 26 (R): CB 28.888 28.888 30.085 -1.197 RESID 26 (R): H 7.703 7.703 8.097 -0.394 RESID 27 (A): N 122.041 122.041 122.362 -0.321 RESID 27 (A): HA 3.611 3.611 3.907 -0.296 RESID 27 (A): CA 55.249 55.249 54.965 0.284 RESID 27 (A): CB 15.829 15.829 17.801 -1.972 RESID 27 (A): H 8.754 8.754 8.255 0.499 RESID 28 (L): N 117.421 117.421 119.077 -1.656 RESID 28 (L): HA 4.053 4.053 4.304 -0.251 RESID 28 (L): CA 57.757 57.757 58.162 -0.405 RESID 28 (L): CB 40.351 40.351 41.562 -1.211 RESID 28 (L): H 7.657 7.657 7.959 -0.302 RESID 29 (E): N 114.911 114.911 117.336 -2.425 RESID 29 (E): HA 4.023 4.023 4.161 -0.138 RESID 29 (E): CA 58.489 58.489 58.188 0.301 RESID 29 (E): CB 29.540 29.540 30.122 -0.582 RESID 29 (E): H 7.039 7.039 7.577 -0.538 RESID 30 (L): N 117.166 117.166 118.942 -1.776 RESID 30 (L): HA 4.281 4.281 4.011 0.270 RESID 30 (L): CA 55.266 55.266 56.708 -1.442 RESID 30 (L): CB 44.403 44.403 42.337 2.066 RESID 30 (L): H 7.353 7.353 8.151 -0.798 RESID 31 (S): N 116.260 116.260 114.364 1.896 RESID 31 (S): HA 4.557 4.557 4.272 0.285 RESID 31 (S): CA 55.723 55.723 57.009 -1.286 RESID 31 (S): CB 65.560 65.560 64.147 1.413 RESID 31 (S): H 7.742 7.742 7.811 -0.069 RESID 32 (P): HA 4.609 4.609 4.258 0.351 RESID 32 (P): CA 63.483 63.483 63.837 -0.354 RESID 32 (P): CB 31.236 31.236 31.638 -0.402 RESID 33 (Y): N 114.714 114.714 117.856 -3.142 RESID 33 (Y): HA 4.710 4.710 4.744 -0.034 RESID 33 (Y): CA 56.742 56.742 55.207 1.535 RESID 33 (Y): CB 41.506 41.506 39.375 2.131 RESID 33 (Y): H 7.727 7.727 7.389 0.338 RESID 34 (D): N 125.197 125.197 120.352 4.845 RESID 34 (D): HA 3.524 3.524 4.601 -1.077 RESID 34 (D): CA 52.353 52.353 56.475 -4.122 RESID 34 (D): CB 37.720 37.720 41.984 -4.264 RESID 34 (D): H 8.630 8.630 8.880 -0.250 RESID 35 (F): N 115.803 115.803 113.430 2.373 RESID 35 (F): HA 5.131 5.131 5.498 -0.367 RESID 35 (F): CA 55.839 55.839 56.726 -0.887 RESID 35 (F): CB 40.751 40.751 42.829 -2.078 RESID 35 (F): H 7.250 7.250 8.121 -0.871 RESID 36 (T): N 113.338 113.338 117.250 -3.912 RESID 36 (T): HA 4.769 4.769 4.336 0.433 RESID 36 (T): CA 58.833 58.833 59.139 -0.306 RESID 36 (T): CB 71.387 71.387 70.117 1.270 RESID 36 (T): H 9.026 9.026 8.737 0.289 RESID 37 (I): N 124.219 124.219 126.956 -2.737 RESID 37 (I): HA 4.676 4.676 4.283 0.393 RESID 37 (I): CA 58.395 58.395 61.734 -3.339 RESID 37 (I): CB 34.649 34.649 37.573 -2.924 RESID 37 (I): H 8.476 8.476 8.877 -0.401 RESID 38 (V): N 124.271 124.271 126.493 -2.222 RESID 38 (V): HA 3.981 3.981 4.241 -0.260 RESID 38 (V): CA 63.144 63.144 63.085 0.059 RESID 38 (V): CB 32.658 32.658 33.258 -0.600 RESID 38 (V): H 8.640 8.640 8.519 0.121 RESID 39 (Q): N 115.210 115.210 117.362 -2.152 RESID 39 (Q): HA 4.378 4.378 4.603 -0.225 RESID 39 (Q): CA 56.197 56.197 55.243 0.953 RESID 39 (Q): CB 33.463 33.463 32.781 0.682 RESID 39 (Q): H 7.305 7.305 7.858 -0.553 RESID 40 (G): N 116.022 116.022 111.507 4.515 RESID 40 (G): CA 45.347 45.347 44.891 0.457 RESID 40 (G): H 8.851 8.851 8.808 0.043 RESID 41 (I): N 132.358 132.358 120.221 12.137 RESID 41 (I): HA 4.715 4.715 4.473 0.242 RESID 41 (I): CA 61.575 61.575 58.718 2.857 RESID 41 (I): CB 38.774 38.774 41.949 -3.175 RESID 41 (I): H 8.776 8.776 7.608 1.168 RESID 42 (R): N 123.358 123.358 128.103 -4.745 RESID 42 (R): HA 4.725 4.725 4.601 0.124 RESID 42 (R): CA 54.576 54.576 55.520 -0.944 RESID 42 (R): CB 33.425 33.425 30.787 2.638 RESID 42 (R): H 7.154 7.154 8.433 -1.279 RESID 43 (T): N 115.494 115.494 117.103 -1.609 RESID 43 (T): HA 4.539 4.539 4.520 0.019 RESID 43 (T): CA 61.022 61.022 60.912 0.110 RESID 43 (T): CB 70.577 70.577 69.880 0.697 RESID 43 (T): H 8.519 8.519 8.478 0.041 RESID 44 (V): N 121.526 121.526 115.838 5.688 RESID 44 (V): HA 3.956 3.956 4.170 -0.214 RESID 44 (V): CA 63.977 63.977 64.000 -0.023 RESID 44 (V): CB 32.313 32.313 30.935 1.378 RESID 44 (V): H 8.516 8.516 8.317 0.199 RESID 45 (A): N 125.457 125.457 121.886 3.571 RESID 45 (A): HA 4.260 4.260 4.519 -0.259 RESID 45 (A): CA 53.278 53.278 53.485 -0.207 RESID 45 (A): CB 18.641 18.641 19.505 -0.864 RESID 45 (A): H 8.311 8.311 7.994 0.318 RESID 46 (Q): N 118.271 118.271 120.066 -1.795 RESID 46 (Q): HA 4.232 4.232 4.066 0.166 RESID 46 (Q): CA 56.717 56.717 58.315 -1.598 RESID 46 (Q): CB 28.901 28.901 28.265 0.636 RESID 46 (Q): H 8.109 8.109 7.970 0.139 RESID 47 (S): N 116.127 116.127 114.439 1.688 RESID 47 (S): HA 4.361 4.361 4.178 0.183 RESID 47 (S): CA 59.082 59.082 60.935 -1.853 RESID 47 (S): CB 64.009 64.009 62.880 1.129 RESID 47 (S): H 8.199 8.199 8.054 0.145 RESID 48 (A): N 124.628 124.628 123.544 1.084 RESID 48 (A): HA 4.253 4.253 4.283 -0.030 RESID 48 (A): CA 53.325 53.325 54.033 -0.708 RESID 48 (A): CB 18.552 18.552 18.676 -0.124 RESID 48 (A): H 8.315 8.315 8.244 0.071 RESID 49 (Q): N 119.160 119.160 118.832 0.328 RESID 49 (Q): HA 4.232 4.232 4.098 0.134 RESID 49 (Q): CA 56.850 56.850 57.831 -0.981 RESID 49 (Q): CB 28.992 28.992 28.598 0.394 RESID 49 (Q): H 8.153 8.153 7.925 0.228 RESID 50 (N): N 119.112 119.112 119.774 -0.662 RESID 50 (N): HA 4.660 4.660 4.407 0.253 RESID 50 (N): CA 53.572 53.572 56.915 -3.343 RESID 50 (N): CB 38.376 38.376 38.395 -0.019 RESID 50 (N): H 8.205 8.205 8.109 0.096 RESID 51 (I): N 120.639 120.639 116.954 3.685 RESID 51 (I): HA 4.095 4.095 4.128 -0.033 RESID 51 (I): CA 61.954 61.954 63.305 -1.351 RESID 51 (I): CB 38.414 38.414 37.281 1.133 RESID 51 (I): H 7.939 7.939 7.400 0.539 RESID 52 (A): N 126.459 126.459 122.900 3.559 RESID 52 (A): HA 4.246 4.246 3.913 0.333 RESID 52 (A): CA 53.189 53.189 54.875 -1.686 RESID 52 (A): CB 18.453 18.453 17.754 0.699 RESID 52 (A): H 8.251 8.251 8.179 0.072 RESID 53 (N): N 116.801 116.801 116.358 0.443 RESID 53 (N): HA 4.648 4.648 4.488 0.160 RESID 53 (N): CA 53.425 53.425 54.379 -0.954 RESID 53 (N): CB 38.600 38.600 39.347 -0.747 RESID 53 (N): H 8.230 8.230 7.707 0.523 RESID 54 (G): N 108.549 108.549 107.460 1.089 RESID 54 (G): CA 45.746 45.746 44.699 1.047 RESID 54 (G): H 8.191 8.191 8.144 0.047 RESID 55 (T): N 112.528 112.528 112.072 0.456 RESID 55 (T): HA 4.282 4.282 4.403 -0.121 RESID 55 (T): CA 62.118 62.118 60.614 1.504 RESID 55 (T): CB 69.796 69.796 70.295 -0.499 RESID 55 (T): H 8.003 8.003 7.863 0.140 RESID 56 (S): N 116.986 116.986 120.042 -3.056 RESID 56 (S): HA 4.362 4.362 4.287 0.075 RESID 56 (S): CA 58.454 58.454 59.424 -0.970 RESID 56 (S): CB 63.762 63.762 63.414 0.348 RESID 56 (S): H 8.043 8.043 8.613 -0.570 RESID 57 (F): N 121.981 121.981 118.292 3.689 RESID 57 (F): HA 4.579 4.579 4.547 0.032 RESID 57 (F): CA 57.929 57.929 58.563 -0.634 RESID 57 (F): CB 39.068 39.068 38.576 0.492 RESID 57 (F): H 8.120 8.120 7.675 0.445 RESID 58 (L): N 121.621 121.621 121.604 0.017 RESID 58 (L): HA 4.174 4.174 4.381 -0.207 RESID 58 (L): CA 55.350 55.350 53.662 1.688 RESID 58 (L): CB 42.340 42.340 41.049 1.291 RESID 58 (L): H 7.806 7.806 6.842 0.964 RESID 59 (K): N 120.388 120.388 119.740 0.648 RESID 59 (K): HA 4.230 4.230 4.100 0.130 RESID 59 (K): CA 55.823 55.823 56.936 -1.113 RESID 59 (K): CB 32.616 32.616 31.759 0.857 RESID 59 (K): H 8.068 8.068 7.583 0.485 RESID 60 (D): N 121.094 121.094 123.847 -2.753 RESID 60 (D): HA 4.828 4.828 4.703 0.125 RESID 60 (D): CA 53.698 53.698 53.388 0.310 RESID 60 (D): CB 41.652 41.652 41.461 0.191 RESID 60 (D): H 7.959 7.959 8.180 -0.221 RESID 61 (P): HA 4.388 4.388 4.523 -0.135 RESID 61 (P): CA 63.263 63.263 63.045 0.218 RESID 61 (P): CB 31.697 31.697 30.460 1.237 RESID 62 (S): N 115.353 115.353 117.098 -1.745 RESID 62 (S): HA 4.365 4.365 4.538 -0.173 RESID 62 (S): CA 59.258 59.258 57.321 1.937 RESID 62 (S): CB 63.634 63.634 64.043 -0.409 RESID 62 (S): H 8.420 8.420 8.275 0.145 RESID 63 (K): N 122.360 122.360 122.116 0.244 RESID 63 (K): HA 4.266 4.266 4.185 0.081 RESID 63 (K): CA 56.628 56.628 57.868 -1.240 RESID 63 (K): CB 29.327 29.327 32.614 -3.287 RESID 63 (K): H 8.405 8.405 8.198 0.207 RESID 65 (K): N 125.418 125.418 120.112 5.306 RESID 65 (K): HA 4.146 4.146 4.590 -0.444 RESID 65 (K): CA 63.350 63.350 55.672 7.678 RESID 65 (K): CB 31.891 31.891 32.953 -1.062 RESID 65 (K): H 8.369 8.369 9.098 -0.729 RESID 66 (H): N 121.236 121.236 120.052 1.184 RESID 66 (H): HA 4.545 4.545 4.395 0.150 RESID 66 (H): CA 59.256 59.256 59.393 -0.137 RESID 66 (H): CB 28.619 28.619 29.652 -1.033 RESID 66 (H): H 8.758 8.758 8.646 0.112 RESID 67 (I): N 120.137 120.137 118.938 1.199 RESID 67 (I): HA 4.372 4.372 4.005 0.367 RESID 67 (I): CA 63.961 63.961 63.249 0.712 RESID 67 (I): CB 37.935 37.935 36.504 1.431 RESID 67 (I): H 7.849 7.849 8.362 -0.513 RESID 68 (T): N 104.067 104.067 108.281 -4.214 RESID 68 (T): HA 4.397 4.397 4.434 -0.037 RESID 68 (T): CA 61.343 61.343 61.711 -0.368 RESID 68 (T): CB 68.473 68.473 69.797 -1.324 RESID 68 (T): H 7.168 7.168 7.725 -0.557 RESID 69 (G): N 107.308 107.308 110.565 -3.257 RESID 69 (G): CA 46.665 46.665 46.259 0.406 RESID 69 (G): H 7.169 7.169 7.662 -0.493 RESID 70 (D): N 114.629 114.629 120.089 -5.460 RESID 70 (D): HA 4.734 4.734 4.686 0.048 RESID 70 (D): CA 54.627 54.627 54.127 0.500 RESID 70 (D): CB 44.451 44.451 40.768 3.683 RESID 70 (D): H 7.644 7.644 7.707 -0.063 RESID 71 (A): N 118.917 118.917 118.190 0.727 RESID 71 (A): HA 5.062 5.062 4.925 0.137 RESID 71 (A): CA 51.498 51.498 51.274 0.224 RESID 71 (A): CB 21.994 21.994 21.948 0.046 RESID 71 (A): H 7.529 7.529 7.366 0.163 RESID 72 (I): N 110.818 110.818 113.917 -3.099 RESID 72 (I): HA 5.249 5.249 4.627 0.622 RESID 72 (I): CA 58.821 58.821 60.328 -1.506 RESID 72 (I): CB 43.709 43.709 42.098 1.611 RESID 72 (I): H 8.449 8.449 8.887 -0.438 RESID 73 (D): N 117.790 117.790 120.888 -3.098 RESID 73 (D): HA 6.094 6.094 5.427 0.667 RESID 73 (D): CA 52.090 52.090 53.329 -1.239 RESID 73 (D): CB 42.655 42.655 45.330 -2.675 RESID 73 (D): H 8.442 8.442 8.955 -0.513 RESID 74 (F): N 122.479 122.479 120.913 1.566 RESID 74 (F): HA 6.173 6.173 5.508 0.665 RESID 74 (F): CA 54.775 54.775 55.918 -1.143 RESID 74 (F): CB 44.115 44.115 42.562 1.553 RESID 74 (F): H 9.463 9.463 8.042 1.421 RESID 75 (A): N 118.862 118.862 121.106 -2.244 RESID 75 (A): HA 4.453 4.453 4.273 0.180 RESID 75 (A): CA 50.134 50.134 48.921 1.213 RESID 75 (A): CB 21.020 21.020 21.111 -0.091 RESID 75 (A): H 8.575 8.575 9.293 -0.718 RESID 76 (P): HA 4.466 4.466 4.780 -0.314 RESID 76 (P): CA 62.353 62.353 62.896 -0.543 RESID 76 (P): CB 32.135 32.135 31.249 0.886 RESID 77 (Y): N 126.211 126.211 126.159 0.052 RESID 77 (Y): HA 4.835 4.835 4.581 0.254 RESID 77 (Y): CA 56.830 56.830 59.157 -2.327 RESID 77 (Y): CB 40.384 40.384 40.286 0.098 RESID 77 (Y): H 8.357 8.357 8.516 -0.159 RESID 78 (I): N 124.613 124.613 124.944 -0.331 RESID 78 (I): HA 4.210 4.210 4.239 -0.029 RESID 78 (I): CA 59.941 59.941 60.682 -0.741 RESID 78 (I): CB 40.652 40.652 41.633 -0.981 RESID 78 (I): H 8.334 8.334 8.931 -0.597 RESID 79 (N): N 126.361 126.361 125.128 1.233 RESID 79 (N): HA 4.339 4.339 4.451 -0.112 RESID 79 (N): CA 53.937 53.937 53.658 0.279 RESID 79 (N): CB 36.887 36.887 37.023 -0.136 RESID 79 (N): H 9.444 9.444 9.114 0.330 RESID 80 (G): N 102.068 102.068 102.023 0.045 RESID 80 (G): CA 45.663 45.663 45.770 -0.107 RESID 80 (G): H 8.240 8.240 8.572 -0.332 RESID 81 (K): N 117.260 117.260 116.535 0.725 RESID 81 (K): HA 4.534 4.534 4.347 0.187 RESID 81 (K): CA 54.226 54.226 53.026 1.200 RESID 81 (K): CB 35.655 35.655 34.115 1.540 RESID 81 (K): H 7.046 7.046 7.438 -0.392 RESID 82 (I): N 122.347 122.347 119.731 2.616 RESID 82 (I): HA 4.091 4.091 3.428 0.663 RESID 82 (I): CA 62.621 62.621 62.393 0.228 RESID 82 (I): CB 37.833 37.833 37.866 -0.033 RESID 82 (I): H 8.418 8.418 8.175 0.243 RESID 83 (D): N 128.498 128.498 126.360 2.138 RESID 83 (D): HA 4.808 4.808 4.652 0.156 RESID 83 (D): CA 51.619 51.619 52.772 -1.153 RESID 83 (D): CB 41.079 41.079 40.433 0.646 RESID 83 (D): H 8.028 8.028 8.137 -0.109 RESID 84 (W): N 121.807 121.807 124.635 -2.828 RESID 84 (W): HA 4.574 4.574 4.605 -0.031 RESID 84 (W): CA 58.456 58.456 57.756 0.700 RESID 84 (W): CB 30.177 30.177 30.828 -0.651 RESID 84 (W): H 8.081 8.081 8.282 -0.201 RESID 85 (N): N 113.227 113.227 116.862 -3.635 RESID 85 (N): HA 4.975 4.975 4.758 0.217 RESID 85 (N): CA 53.430 53.430 54.666 -1.236 RESID 85 (N): CB 40.162 40.162 39.897 0.265 RESID 85 (N): H 8.386 8.386 8.076 0.310 RESID 86 (D): N 118.821 118.821 122.126 -3.305 RESID 86 (D): HA 4.813 4.813 4.738 0.075 RESID 86 (D): CA 52.255 52.255 54.068 -1.813 RESID 86 (D): CB 37.613 37.613 40.657 -3.044 RESID 86 (D): H 7.405 7.405 8.244 -0.839 RESID 87 (L): N 127.177 127.177 126.174 1.003 RESID 87 (L): HA 4.055 4.055 4.206 -0.151 RESID 87 (L): CA 58.321 58.321 57.184 1.137 RESID 87 (L): CB 40.887 40.887 42.349 -1.462 RESID 87 (L): H 8.274 8.274 8.014 0.260 RESID 88 (E): N 114.132 114.132 119.760 -5.628 RESID 88 (E): HA 3.938 3.938 3.947 -0.009 RESID 88 (E): CA 59.437 59.437 59.780 -0.343 RESID 88 (E): CB 27.987 27.987 29.491 -1.504 RESID 88 (E): H 8.257 8.257 8.293 -0.036 RESID 89 (A): N 122.075 122.075 120.876 1.199 RESID 89 (A): HA 3.799 3.799 4.398 -0.599 RESID 89 (A): CA 54.703 54.703 55.011 -0.308 RESID 89 (A): CB 17.635 17.635 18.190 -0.555 RESID 89 (A): H 7.418 7.418 7.698 -0.280 RESID 90 (F): N 116.551 116.551 119.016 -2.465 RESID 90 (F): HA 4.025 4.025 4.285 -0.260 RESID 90 (F): CA 64.150 64.150 59.638 4.513 RESID 90 (F): CB 38.965 38.965 38.601 0.364 RESID 90 (F): H 7.777 7.777 7.835 -0.058 RESID 91 (W): N 119.390 119.390 121.101 -1.711 RESID 91 (W): HA 4.578 4.578 4.048 0.530 RESID 91 (W): CA 59.217 59.217 61.318 -2.101 RESID 91 (W): CB 29.802 29.802 29.704 0.098 RESID 91 (W): H 7.821 7.821 7.821 -0.000 RESID 92 (A): N 121.275 121.275 122.369 -1.094 RESID 92 (A): HA 4.124 4.124 4.043 0.081 RESID 92 (A): CA 55.229 55.229 54.893 0.336 RESID 92 (A): CB 18.870 18.870 18.338 0.532 RESID 92 (A): H 8.242 8.242 7.710 0.532 RESID 93 (V): N 120.454 120.454 118.681 1.773 RESID 93 (V): HA 3.600 3.600 3.551 0.049 RESID 93 (V): CA 66.424 66.424 66.660 -0.236 RESID 93 (V): CB 30.676 30.676 31.867 -1.191 RESID 93 (V): H 8.259 8.259 8.433 -0.174 RESID 94 (K): N 122.098 122.098 119.413 2.685 RESID 94 (K): HA 3.690 3.690 3.826 -0.136 RESID 94 (K): CA 60.959 60.959 59.104 1.855 RESID 94 (K): CB 31.484 31.484 31.291 0.193 RESID 94 (K): H 8.382 8.382 7.689 0.693 RESID 95 (K): N 118.030 118.030 118.318 -0.288 RESID 95 (K): HA 3.958 3.958 3.843 0.115 RESID 95 (K): CA 59.212 59.212 58.744 0.468 RESID 95 (K): CB 31.219 31.219 31.822 -0.603 RESID 95 (K): H 7.957 7.957 7.273 0.684 RESID 96 (A): N 124.359 124.359 120.642 3.717 RESID 96 (A): HA 4.229 4.229 4.099 0.130 RESID 96 (A): CA 55.422 55.422 54.693 0.729 RESID 96 (A): CB 17.148 17.148 18.236 -1.088 RESID 96 (A): H 7.668 7.668 7.776 -0.108 RESID 97 (F): N 117.446 117.446 119.079 -1.633 RESID 97 (F): HA 3.883 3.883 4.128 -0.245 RESID 97 (F): CA 63.187 63.187 62.063 1.124 RESID 97 (F): CB 40.401 40.401 39.327 1.074 RESID 97 (F): H 8.369 8.369 8.131 0.238 RESID 98 (E): N 119.148 119.148 118.216 0.932 RESID 98 (E): HA 4.140 4.140 3.997 0.143 RESID 98 (E): CA 59.610 59.610 58.698 0.912 RESID 98 (E): CB 29.444 29.444 29.121 0.323 RESID 98 (E): H 8.821 8.821 7.930 0.891 RESID 99 (Q): N 120.727 120.727 118.311 2.416 RESID 99 (Q): HA 4.061 4.061 4.157 -0.096 RESID 99 (Q): CA 59.130 59.130 57.980 1.150 RESID 99 (Q): CB 27.524 27.524 28.730 -1.206 RESID 99 (Q): H 8.436 8.436 7.739 0.697 RESID 100 (A): N 122.603 122.603 122.020 0.583 RESID 100 (A): HA 3.886 3.886 4.071 -0.185 RESID 100 (A): CA 55.399 55.399 54.839 0.560 RESID 100 (A): CB 19.472 19.472 18.205 1.267 RESID 100 (A): H 8.433 8.433 8.355 0.078 RESID 101 (G): N 104.253 104.253 104.959 -0.706 RESID 101 (G): CA 47.843 47.843 46.448 1.395 RESID 101 (G): H 9.035 9.035 7.937 1.098 RESID 102 (K): N 121.912 121.912 122.392 -0.480 RESID 102 (K): HA 4.116 4.116 4.098 0.018 RESID 102 (K): CA 59.314 59.314 58.949 0.365 RESID 102 (K): CB 32.179 32.179 32.267 -0.088 RESID 102 (K): H 7.928 7.928 7.421 0.507 RESID 103 (E): N 119.382 119.382 118.494 0.888 RESID 103 (E): HA 3.989 3.989 4.178 -0.189 RESID 103 (E): CA 59.093 59.093 58.420 0.673 RESID 103 (E): CB 30.127 30.127 29.399 0.728 RESID 103 (E): H 8.406 8.406 7.615 0.791 RESID 104 (L): N 115.551 115.551 118.026 -2.475 RESID 104 (L): HA 4.360 4.360 4.149 0.211 RESID 104 (L): CA 55.185 55.185 55.657 -0.472 RESID 104 (L): CB 43.105 43.105 42.259 0.846 RESID 104 (L): H 7.999 7.999 8.146 -0.147 RESID 105 (G): N 110.561 110.561 104.757 5.804 RESID 105 (G): CA 46.480 46.480 45.236 1.244 RESID 105 (G): H 7.898 7.898 7.573 0.325 RESID 106 (I): N 121.745 121.745 122.647 -0.902 RESID 106 (I): HA 4.227 4.227 3.927 0.300 RESID 106 (I): CA 59.717 59.717 61.468 -1.751 RESID 106 (I): CB 41.096 41.096 38.461 2.635 RESID 106 (I): H 8.428 8.428 7.742 0.686 RESID 107 (K): N 127.736 127.736 127.518 0.218 RESID 107 (K): HA 4.275 4.275 4.126 0.149 RESID 107 (K): CA 57.224 57.224 57.330 -0.106 RESID 107 (K): CB 32.752 32.752 32.723 0.029 RESID 107 (K): H 8.489 8.489 8.533 -0.044 RESID 108 (L): N 122.881 122.881 124.454 -1.573 RESID 108 (L): HA 5.235 5.235 4.771 0.464 RESID 108 (L): CA 53.287 53.287 54.381 -1.094 RESID 108 (L): CB 47.016 47.016 44.469 2.547 RESID 108 (L): H 8.049 8.049 8.335 -0.286 RESID 109 (R): N 120.726 120.726 124.183 -3.457 RESID 109 (R): HA 4.438 4.438 4.051 0.387 RESID 109 (R): CA 55.193 55.193 55.242 -0.049 RESID 109 (R): CB 33.519 33.519 34.259 -0.740 RESID 109 (R): H 8.736 8.736 7.689 1.047 RESID 110 (F): N 121.516 121.516 122.257 -0.741 RESID 110 (F): HA 5.303 5.303 4.876 0.427 RESID 110 (F): CA 56.644 56.644 55.900 0.744 RESID 110 (F): CB 40.602 40.602 38.629 1.973 RESID 110 (F): H 8.707 8.707 8.292 0.415 RESID 111 (G): N 108.992 108.992 111.722 -2.730 RESID 111 (G): CA 45.604 45.604 44.850 0.754 RESID 111 (G): H 7.819 7.819 7.994 -0.175 RESID 112 (A): N 111.448 111.448 124.729 -13.281 RESID 112 (A): HA 3.858 3.858 4.520 -0.662 RESID 112 (A): CA 52.083 52.083 53.124 -1.041 RESID 112 (A): CB 18.655 18.655 19.530 -0.875 RESID 112 (A): H 7.945 7.945 8.821 -0.876 RESID 113 (D): N 106.770 106.770 117.561 -10.791 RESID 113 (D): HA 5.157 5.157 4.663 0.494 RESID 113 (D): CA 52.285 52.285 54.806 -2.521 RESID 113 (D): CB 41.465 41.465 40.877 0.588 RESID 113 (D): H 7.000 7.000 8.469 -1.469 RESID 114 (W): N 119.829 119.829 120.279 -0.450 RESID 114 (W): HA 4.184 4.184 4.380 -0.196 RESID 114 (W): CA 61.455 61.455 60.841 0.614 RESID 114 (W): CB 26.427 26.427 29.270 -2.843 RESID 114 (W): H 7.589 7.589 8.415 -0.826 RESID 115 (N): N 117.900 117.900 115.111 2.789 RESID 115 (N): HA 4.548 4.548 4.889 -0.341 RESID 115 (N): CA 55.955 55.955 55.092 0.863 RESID 115 (N): CB 36.818 36.818 37.620 -0.802 RESID 115 (N): H 9.503 9.503 8.213 1.290 RESID 116 (A): N 123.758 123.758 122.565 1.193 RESID 116 (A): HA 4.181 4.181 4.169 0.012 RESID 116 (A): CA 53.111 53.111 54.289 -1.178 RESID 116 (A): CB 16.596 16.596 18.266 -1.670 RESID 116 (A): H 8.079 8.079 7.826 0.253 RESID 117 (S): N 116.009 116.009 113.632 2.377 RESID 117 (S): HA 4.417 4.417 4.420 -0.003 RESID 117 (S): CA 59.433 59.433 58.558 0.875 RESID 117 (S): CB 65.026 65.026 64.148 0.878 RESID 117 (S): H 9.460 9.460 7.779 1.681 RESID 118 (G): N 115.031 115.031 110.185 4.846 RESID 118 (G): CA 45.197 45.197 45.006 0.191 RESID 118 (G): H 10.733 10.733 7.898 2.835 RESID 119 (D): N 116.435 116.435 119.996 -3.561 RESID 119 (D): HA 4.590 4.590 4.935 -0.345 RESID 119 (D): CA 53.181 53.181 52.200 0.981 RESID 119 (D): CB 43.864 43.864 42.698 1.166 RESID 119 (D): H 7.770 7.770 8.057 -0.287 RESID 120 (Y): N 120.253 120.253 118.502 1.751 RESID 120 (Y): HA 6.088 6.088 4.440 1.648 RESID 120 (Y): CA 56.003 56.003 57.429 -1.426 RESID 120 (Y): CB 40.371 40.371 37.959 2.412 RESID 120 (Y): H 6.801 6.801 8.841 -2.040 RESID 121 (H): HA 4.537 4.537 4.251 0.286 RESID 121 (H): CA 59.002 59.002 58.652 0.350 RESID 121 (H): CB 27.950 27.950 29.578 -1.628 RESID 122 (D): N 111.622 111.622 117.317 -5.695 RESID 122 (D): HA 4.815 4.815 4.407 0.408 RESID 122 (D): CA 51.612 51.612 55.541 -3.929 RESID 122 (D): CB 36.980 36.980 40.032 -3.051 RESID 122 (D): H 8.154 8.154 8.345 -0.191 RESID 124 (I): N 119.763 119.763 113.880 5.883 RESID 124 (I): HA 3.843 3.843 3.896 -0.053 RESID 124 (I): CA 64.714 64.714 63.788 0.926 RESID 124 (I): CB 36.859 36.859 37.623 -0.764 RESID 124 (I): H 7.639 7.639 8.223 -0.584 RESID 125 (K): N 121.010 121.010 116.990 4.020 RESID 125 (K): HA 4.109 4.109 4.094 0.015 RESID 125 (K): CA 59.241 59.241 58.415 0.826 RESID 125 (K): CB 31.985 31.985 32.227 -0.242 RESID 125 (K): H 7.739 7.739 7.968 -0.229 RESID 126 (R): N 115.276 115.276 117.140 -1.864 RESID 126 (R): HA 4.338 4.338 4.472 -0.134 RESID 126 (R): CA 57.189 57.189 55.578 1.611 RESID 126 (R): CB 31.015 31.015 31.113 -0.098 RESID 126 (R): H 7.904 7.904 7.958 -0.054 RESID 127 (G): N 107.767 107.767 109.840 -2.073 RESID 127 (G): CA 45.822 45.822 45.728 0.094 RESID 127 (G): H 7.912 7.912 8.332 -0.420 RESID 128 (T): N 107.570 107.570 113.042 -5.472 RESID 128 (T): HA 4.252 4.252 4.661 -0.409 RESID 128 (T): CA 60.620 60.620 59.113 1.507 RESID 128 (T): CB 69.224 69.224 70.671 -1.447 RESID 128 (T): H 8.121 8.121 7.474 0.647 RESID 129 (Y): N 123.143 123.143 123.771 -0.628 RESID 129 (Y): HA 4.173 4.173 4.617 -0.444 RESID 129 (Y): CA 61.448 61.448 57.365 4.083 RESID 129 (Y): CB 38.796 38.796 38.805 -0.009 RESID 129 (Y): H 7.209 7.209 8.796 -1.587 RESID 130 (D): N 117.930 117.930 119.928 -1.998 RESID 130 (D): HA 4.641 4.641 4.396 0.245 RESID 130 (D): CA 53.440 53.440 56.104 -2.664 RESID 130 (D): CB 43.221 43.221 40.020 3.201 RESID 130 (D): H 8.216 8.216 8.283 -0.067 RESID 132 (G): N 107.481 107.481 108.925 -1.444 RESID 132 (G): CA 44.013 44.013 45.137 -1.124 RESID 132 (G): H 8.304 8.304 7.599 0.705 RESID 133 (H): N 117.609 117.609 121.525 -3.916 RESID 133 (H): HA 5.430 5.430 4.456 0.974 RESID 133 (H): CA 57.155 57.155 56.903 0.252 RESID 133 (H): CB 31.667 31.667 29.923 1.744 RESID 133 (H): H 6.942 6.942 7.184 -0.242 RESID 134 (V): N 133.201 133.201 120.901 12.300 RESID 134 (V): HA 4.254 4.254 4.700 -0.446 RESID 134 (V): CA 61.676 61.676 59.922 1.754 RESID 134 (V): CB 34.775 34.775 33.843 0.933 RESID 134 (V): H 9.127 9.127 8.132 0.996 RESID 135 (E): N 119.904 119.904 124.175 -4.271 RESID 135 (E): HA 5.458 5.458 5.002 0.456 RESID 135 (E): CA 52.126 52.126 53.435 -1.309 RESID 135 (E): CB 34.550 34.550 33.948 0.602 RESID 135 (E): H 8.501 8.501 7.884 0.617 RESID 136 (L): N 119.357 119.357 123.297 -3.940 RESID 136 (L): HA 4.432 4.432 4.373 0.059 RESID 136 (L): CA 54.772 54.772 54.919 -0.147 RESID 136 (L): CB 42.524 42.524 42.330 0.194 RESID 136 (L): H 8.280 8.280 8.455 -0.175 N HA C CA CB H RESID 4 (K): -4.571 0.389 ----- 1.009 0.588 1.139 RESID 5 (F): 3.892 0.437 ----- 1.320 0.941 0.760 RESID 6 (G): -2.073 ----- ----- -0.740 ----- 0.252 RESID 7 (K): 0.246 -0.039 ----- 1.172 -0.020 0.052 RESID 8 (N): 0.658 -0.081 ----- 0.754 -1.095 0.745 RESID 9 (S): 2.295 0.160 ----- 0.886 0.075 -0.075 RESID 10 (E): -0.269 -0.083 ----- -0.285 -1.250 0.015 RESID 11 (K): 1.228 -0.061 ----- 0.715 0.345 0.450 RESID 12 (Q): -4.669 0.057 ----- -1.788 -0.288 -0.446 RESID 13 (L): 3.788 -0.369 ----- 0.771 1.763 0.592 RESID 14 (A): -3.672 -0.092 ----- -0.369 -0.635 -0.230 RESID 15 (T): -7.950 0.014 ----- -1.042 0.476 -0.149 RESID 16 (V): -9.808 1.098 ----- -4.064 0.250 -0.082 RESID 17 (K): -7.882 -0.102 ----- -2.254 1.010 0.233 RESID 18 (P): ----- -0.334 ----- 2.742 -0.079 ----- RESID 19 (E): -0.143 -0.404 ----- 4.380 -0.002 0.996 RESID 20 (L): -0.721 0.289 ----- -1.783 1.149 -0.735 RESID 21 (Q): 0.115 -0.172 ----- 1.493 0.147 -0.618 RESID 22 (K): -3.547 0.017 ----- 0.159 0.551 -0.025 RESID 23 (V): -0.423 -0.009 ----- 0.274 0.306 0.114 RESID 24 (A): 0.086 0.684 ----- 0.229 -0.261 1.018 RESID 25 (R): -4.586 -0.062 ----- 0.777 -1.159 -0.325 RESID 26 (R): 1.009 0.241 ----- -2.112 -1.197 -0.394 RESID 27 (A): -0.321 -0.296 ----- 0.284 -1.972 0.499 RESID 28 (L): -1.656 -0.251 ----- -0.405 -1.211 -0.302 RESID 29 (E): -2.425 -0.138 ----- 0.301 -0.582 -0.538 RESID 30 (L): -1.776 0.270 ----- -1.442 2.066 -0.798 RESID 31 (S): 1.896 0.285 ----- -1.286 1.413 -0.069 RESID 32 (P): ----- 0.351 ----- -0.354 -0.402 ----- RESID 33 (Y): -3.142 -0.034 ----- 1.535 2.131 0.338 RESID 34 (D): 4.845 -1.077 ----- -4.122 -4.264 -0.250 RESID 35 (F): 2.373 -0.367 ----- -0.887 -2.078 -0.871 RESID 36 (T): -3.912 0.433 ----- -0.306 1.270 0.289 RESID 37 (I): -2.737 0.393 ----- -3.339 -2.924 -0.401 RESID 38 (V): -2.222 -0.260 ----- 0.059 -0.600 0.121 RESID 39 (Q): -2.152 -0.225 ----- 0.953 0.682 -0.553 RESID 40 (G): 4.515 ----- ----- 0.457 ----- 0.043 RESID 41 (I): 12.137 0.242 ----- 2.857 -3.175 1.168 RESID 42 (R): -4.745 0.124 ----- -0.944 2.638 -1.279 RESID 43 (T): -1.609 0.019 ----- 0.110 0.697 0.041 RESID 44 (V): 5.688 -0.214 ----- -0.023 1.378 0.199 RESID 45 (A): 3.571 -0.259 ----- -0.207 -0.864 0.318 RESID 46 (Q): -1.795 0.166 ----- -1.598 0.636 0.139 RESID 47 (S): 1.688 0.183 ----- -1.853 1.129 0.145 RESID 48 (A): 1.084 -0.030 ----- -0.708 -0.124 0.071 RESID 49 (Q): 0.328 0.134 ----- -0.981 0.394 0.228 RESID 50 (N): -0.662 0.253 ----- -3.343 -0.019 0.096 RESID 51 (I): 3.685 -0.033 ----- -1.351 1.133 0.539 RESID 52 (A): 3.559 0.333 ----- -1.686 0.699 0.072 RESID 53 (N): 0.443 0.160 ----- -0.954 -0.747 0.523 RESID 54 (G): 1.089 ----- ----- 1.047 ----- 0.047 RESID 55 (T): 0.456 -0.121 ----- 1.504 -0.499 0.140 RESID 56 (S): -3.056 0.075 ----- -0.970 0.348 -0.570 RESID 57 (F): 3.689 0.032 ----- -0.634 0.492 0.445 RESID 58 (L): 0.017 -0.207 ----- 1.688 1.291 0.964 RESID 59 (K): 0.648 0.130 ----- -1.113 0.857 0.485 RESID 60 (D): -2.753 0.125 ----- 0.310 0.191 -0.221 RESID 61 (P): ----- -0.135 ----- 0.218 1.237 ----- RESID 62 (S): -1.745 -0.173 ----- 1.937 -0.409 0.145 RESID 63 (K): 0.244 0.081 ----- -1.240 -3.287 0.207 RESID 65 (K): 5.306 -0.444 ----- 7.678 -1.062 -0.729 RESID 66 (H): 1.184 0.150 ----- -0.137 -1.033 0.112 RESID 67 (I): 1.199 0.367 ----- 0.712 1.431 -0.513 RESID 68 (T): -4.214 -0.037 ----- -0.368 -1.324 -0.557 RESID 69 (G): -3.257 ----- ----- 0.406 ----- -0.493 RESID 70 (D): -5.460 0.048 ----- 0.500 3.683 -0.063 RESID 71 (A): 0.727 0.137 ----- 0.224 0.046 0.163 RESID 72 (I): -3.099 0.622 ----- -1.506 1.611 -0.438 RESID 73 (D): -3.098 0.667 ----- -1.239 -2.675 -0.513 RESID 74 (F): 1.566 0.665 ----- -1.143 1.553 1.421 RESID 75 (A): -2.244 0.180 ----- 1.213 -0.091 -0.718 RESID 76 (P): ----- -0.314 ----- -0.543 0.886 ----- RESID 77 (Y): 0.052 0.254 ----- -2.327 0.098 -0.159 RESID 78 (I): -0.331 -0.029 ----- -0.741 -0.981 -0.597 RESID 79 (N): 1.233 -0.112 ----- 0.279 -0.136 0.330 RESID 80 (G): 0.045 ----- ----- -0.107 ----- -0.332 RESID 81 (K): 0.725 0.187 ----- 1.200 1.540 -0.392 RESID 82 (I): 2.616 0.663 ----- 0.228 -0.033 0.243 RESID 83 (D): 2.138 0.156 ----- -1.153 0.646 -0.109 RESID 84 (W): -2.828 -0.031 ----- 0.700 -0.651 -0.201 RESID 85 (N): -3.635 0.217 ----- -1.236 0.265 0.310 RESID 86 (D): -3.305 0.075 ----- -1.813 -3.044 -0.839 RESID 87 (L): 1.003 -0.151 ----- 1.137 -1.462 0.260 RESID 88 (E): -5.628 -0.009 ----- -0.343 -1.504 -0.036 RESID 89 (A): 1.199 -0.599 ----- -0.308 -0.555 -0.280 RESID 90 (F): -2.465 -0.260 ----- 4.513 0.364 -0.058 RESID 91 (W): -1.711 0.530 ----- -2.101 0.098 -0.000 RESID 92 (A): -1.094 0.081 ----- 0.336 0.532 0.532 RESID 93 (V): 1.773 0.049 ----- -0.236 -1.191 -0.174 RESID 94 (K): 2.685 -0.136 ----- 1.855 0.193 0.693 RESID 95 (K): -0.288 0.115 ----- 0.468 -0.603 0.684 RESID 96 (A): 3.717 0.130 ----- 0.729 -1.088 -0.108 RESID 97 (F): -1.633 -0.245 ----- 1.124 1.074 0.238 RESID 98 (E): 0.932 0.143 ----- 0.912 0.323 0.891 RESID 99 (Q): 2.416 -0.096 ----- 1.150 -1.206 0.697 RESID 100 (A): 0.583 -0.185 ----- 0.560 1.267 0.078 RESID 101 (G): -0.706 ----- ----- 1.395 ----- 1.098 RESID 102 (K): -0.480 0.018 ----- 0.365 -0.088 0.507 RESID 103 (E): 0.888 -0.189 ----- 0.673 0.728 0.791 RESID 104 (L): -2.475 0.211 ----- -0.472 0.846 -0.147 RESID 105 (G): 5.804 ----- ----- 1.244 ----- 0.325 RESID 106 (I): -0.902 0.300 ----- -1.751 2.635 0.686 RESID 107 (K): 0.218 0.149 ----- -0.106 0.029 -0.044 RESID 108 (L): -1.573 0.464 ----- -1.094 2.547 -0.286 RESID 109 (R): -3.457 0.387 ----- -0.049 -0.740 1.047 RESID 110 (F): -0.741 0.427 ----- 0.744 1.973 0.415 RESID 111 (G): -2.730 ----- ----- 0.754 ----- -0.175 RESID 112 (A): -13.281 -0.662 ----- -1.041 -0.875 -0.876 RESID 113 (D): -10.791 0.494 ----- -2.521 0.588 -1.469 RESID 114 (W): -0.450 -0.196 ----- 0.614 -2.843 -0.826 RESID 115 (N): 2.789 -0.341 ----- 0.863 -0.802 1.290 RESID 116 (A): 1.193 0.012 ----- -1.178 -1.670 0.253 RESID 117 (S): 2.377 -0.003 ----- 0.875 0.878 1.681 RESID 118 (G): 4.846 ----- ----- 0.191 ----- 2.835 RESID 119 (D): -3.561 -0.345 ----- 0.981 1.166 -0.287 RESID 120 (Y): 1.751 1.648 ----- -1.426 2.412 -2.040 RESID 121 (H): ----- 0.286 ----- 0.350 -1.628 ----- RESID 122 (D): -5.695 0.408 ----- -3.929 -3.051 -0.191 RESID 124 (I): 5.883 -0.053 ----- 0.926 -0.764 -0.584 RESID 125 (K): 4.020 0.015 ----- 0.826 -0.242 -0.229 RESID 126 (R): -1.864 -0.134 ----- 1.611 -0.098 -0.054 RESID 127 (G): -2.073 ----- ----- 0.094 ----- -0.420 RESID 128 (T): -5.472 -0.409 ----- 1.507 -1.447 0.647 RESID 129 (Y): -0.628 -0.444 ----- 4.083 -0.009 -1.587 RESID 130 (D): -1.998 0.245 ----- -2.664 3.201 -0.067 RESID 132 (G): -1.444 ----- ----- -1.124 ----- 0.705 RESID 133 (H): -3.916 0.974 ----- 0.252 1.744 -0.242 RESID 134 (V): 12.300 -0.446 ----- 1.754 0.933 0.996 RESID 135 (E): -4.271 0.456 ----- -1.309 0.602 0.617 RESID 136 (L): -3.940 0.059 ----- -0.147 0.194 -0.175 DATA CS_STAT_INFO N RMS: 3.707 ppm Count: 126 Average Difference: 0.505 +/- 3.687 ppm DATA CS_STAT_INFO HA RMS: 0.368 ppm Count: 140 Average Difference: -0.083 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.649 ppm Count: 131 Average Difference: 0.042 +/- 1.654 ppm DATA CS_STAT_INFO CB RMS: 1.390 ppm Count: 120 Average Difference: -0.026 +/- 1.395 ppm DATA CS_STAT_INFO HN RMS: 0.655 ppm Count: 126 Average Difference: -0.069 +/- 0.654 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (F): N 121.785 121.785 119.948 1.837 RESID 3 (F): HA 4.792 4.792 4.263 0.529 RESID 3 (F): CA 56.407 56.407 58.288 -1.881 RESID 3 (F): CB 40.111 40.111 40.249 -0.138 RESID 3 (F): H 8.534 8.534 8.046 0.487 RESID 4 (K): N 119.409 119.409 121.065 -1.656 RESID 4 (K): HA 4.452 4.452 4.035 0.417 RESID 4 (K): CA 54.774 54.774 54.138 0.636 RESID 4 (K): CB 35.710 35.710 35.303 0.407 RESID 4 (K): H 8.367 8.367 7.047 1.320 RESID 5 (F): N 124.495 124.495 120.335 4.160 RESID 5 (F): HA 4.873 4.873 4.508 0.365 RESID 5 (F): CA 58.636 58.636 57.744 0.892 RESID 5 (F): CB 39.217 39.217 38.940 0.277 RESID 5 (F): H 8.603 8.603 7.668 0.935 RESID 6 (G): N 108.622 108.622 108.902 -0.280 RESID 6 (G): CA 43.819 43.819 44.379 -0.560 RESID 6 (G): H 8.559 8.559 8.262 0.297 RESID 7 (K): N 119.341 119.341 119.171 0.170 RESID 7 (K): HA 3.958 3.958 3.957 0.001 RESID 7 (K): CA 60.087 60.087 59.304 0.783 RESID 7 (K): CB 32.399 32.399 32.399 -0.000 RESID 7 (K): H 8.692 8.692 8.597 0.095 RESID 8 (N): N 118.555 118.555 118.141 0.414 RESID 8 (N): HA 4.551 4.551 4.607 -0.056 RESID 8 (N): CA 56.776 56.776 55.709 1.067 RESID 8 (N): CB 36.961 36.961 37.724 -0.763 RESID 8 (N): H 9.185 9.185 8.468 0.717 RESID 9 (S): N 118.632 118.632 117.996 0.636 RESID 9 (S): HA 4.283 4.283 4.312 -0.029 RESID 9 (S): CA 62.790 62.790 61.374 1.416 RESID 9 (S): CB 62.790 62.790 62.706 0.084 RESID 9 (S): H 8.076 8.076 7.997 0.079 RESID 10 (E): N 120.882 120.882 120.142 0.740 RESID 10 (E): HA 3.977 3.977 4.051 -0.074 RESID 10 (E): CA 59.409 59.409 59.753 -0.344 RESID 10 (E): CB 28.556 28.556 29.585 -1.029 RESID 10 (E): H 8.351 8.351 8.160 0.191 RESID 11 (K): N 120.030 120.030 118.744 1.286 RESID 11 (K): HA 4.056 4.056 4.123 -0.067 RESID 11 (K): CA 59.477 59.477 58.878 0.599 RESID 11 (K): CB 32.032 32.032 32.199 -0.167 RESID 11 (K): H 7.937 7.937 7.420 0.517 RESID 12 (Q): N 114.749 114.749 119.602 -4.853 RESID 12 (Q): HA 4.147 4.147 4.117 0.030 RESID 12 (Q): CA 57.373 57.373 58.805 -1.432 RESID 12 (Q): CB 28.511 28.511 28.681 -0.170 RESID 12 (Q): H 7.562 7.562 8.048 -0.486 RESID 13 (L): N 121.751 121.751 118.101 3.650 RESID 13 (L): HA 3.880 3.880 4.285 -0.405 RESID 13 (L): CA 57.080 57.080 56.376 0.704 RESID 13 (L): CB 42.413 42.413 40.784 1.629 RESID 13 (L): H 8.725 8.725 8.119 0.606 RESID 14 (A): N 116.323 116.323 120.395 -4.072 RESID 14 (A): HA 4.070 4.070 4.291 -0.221 RESID 14 (A): CA 53.706 53.706 54.174 -0.468 RESID 14 (A): CB 18.020 18.020 18.971 -0.951 RESID 14 (A): H 7.574 7.574 7.600 -0.026 RESID 15 (T): N 104.034 104.034 109.543 -5.509 RESID 15 (T): HA 4.431 4.431 4.368 0.063 RESID 15 (T): CA 62.381 62.381 61.699 0.682 RESID 15 (T): CB 70.327 70.327 69.513 0.814 RESID 15 (T): H 7.326 7.326 7.412 -0.086 RESID 16 (V): N 112.438 112.438 122.597 -10.159 RESID 16 (V): HA 4.922 4.922 3.907 1.015 RESID 16 (V): CA 59.661 59.661 63.014 -3.353 RESID 16 (V): CB 32.989 32.989 32.870 0.118 RESID 16 (V): H 7.164 7.164 7.345 -0.181 RESID 17 (K): N 120.729 120.729 128.528 -7.799 RESID 17 (K): HA 4.230 4.230 4.361 -0.131 RESID 17 (K): CA 55.486 55.486 58.352 -2.866 RESID 17 (K): CB 32.079 32.079 31.198 0.881 RESID 17 (K): H 8.907 8.907 8.735 0.172 RESID 18 (P): HA 4.130 4.130 4.476 -0.346 RESID 18 (P): CA 65.813 65.813 63.062 2.751 RESID 18 (P): CB 31.864 31.864 32.033 -0.169 RESID 19 (E): N 117.608 117.608 117.165 0.443 RESID 19 (E): HA 4.011 4.011 4.489 -0.478 RESID 19 (E): CA 61.031 61.031 56.587 4.444 RESID 19 (E): CB 29.117 29.117 29.350 -0.233 RESID 19 (E): H 9.714 9.714 8.723 0.991 RESID 20 (L): N 117.938 117.938 118.823 -0.885 RESID 20 (L): HA 4.258 4.258 3.977 0.281 RESID 20 (L): CA 56.261 56.261 58.240 -1.979 RESID 20 (L): CB 41.894 41.894 40.756 1.138 RESID 20 (L): H 7.188 7.188 7.901 -0.713 RESID 21 (Q): N 118.367 118.367 117.959 0.408 RESID 21 (Q): HA 3.831 3.831 3.990 -0.159 RESID 21 (Q): CA 60.100 60.100 58.548 1.552 RESID 21 (Q): CB 27.745 27.745 27.779 -0.034 RESID 21 (Q): H 7.805 7.805 8.518 -0.713 RESID 22 (K): N 116.715 116.715 120.409 -3.694 RESID 22 (K): HA 3.962 3.962 3.998 -0.036 RESID 22 (K): CA 59.816 59.816 59.603 0.213 RESID 22 (K): CB 32.520 32.520 32.008 0.513 RESID 22 (K): H 8.143 8.143 8.142 0.001 RESID 23 (V): N 118.397 118.397 119.339 -0.942 RESID 23 (V): HA 3.591 3.591 3.606 -0.015 RESID 23 (V): CA 66.313 66.313 65.394 0.920 RESID 23 (V): CB 31.529 31.529 31.485 0.044 RESID 23 (V): H 7.715 7.715 7.575 0.140 RESID 24 (A): N 121.929 121.929 122.220 -0.291 RESID 24 (A): HA 4.024 4.024 3.476 0.548 RESID 24 (A): CA 55.444 55.444 55.319 0.125 RESID 24 (A): CB 18.086 18.086 18.149 -0.063 RESID 24 (A): H 8.307 8.307 7.444 0.863 RESID 25 (R): N 114.491 114.491 118.951 -4.460 RESID 25 (R): HA 4.114 4.114 4.173 -0.059 RESID 25 (R): CA 60.717 60.717 59.667 1.050 RESID 25 (R): CB 29.257 29.257 30.507 -1.250 RESID 25 (R): H 8.224 8.224 8.300 -0.076 RESID 26 (R): N 119.944 119.944 117.739 2.205 RESID 26 (R): HA 4.223 4.223 4.029 0.194 RESID 26 (R): CA 57.097 57.097 59.200 -2.103 RESID 26 (R): CB 28.888 28.888 30.096 -1.208 RESID 26 (R): H 7.703 7.703 8.028 -0.325 RESID 27 (A): N 122.041 122.041 123.479 -1.438 RESID 27 (A): HA 3.611 3.611 3.973 -0.362 RESID 27 (A): CA 55.249 55.249 54.906 0.343 RESID 27 (A): CB 15.829 15.829 17.783 -1.954 RESID 27 (A): H 8.754 8.754 8.123 0.631 RESID 28 (L): N 117.421 117.421 118.366 -0.945 RESID 28 (L): HA 4.053 4.053 4.255 -0.202 RESID 28 (L): CA 57.757 57.757 58.373 -0.616 RESID 28 (L): CB 40.351 40.351 42.098 -1.747 RESID 28 (L): H 7.657 7.657 8.035 -0.378 RESID 29 (E): N 114.911 114.911 117.447 -2.536 RESID 29 (E): HA 4.023 4.023 4.118 -0.095 RESID 29 (E): CA 58.489 58.489 58.050 0.439 RESID 29 (E): CB 29.540 29.540 29.938 -0.398 RESID 29 (E): H 7.039 7.039 7.310 -0.271 RESID 30 (L): N 117.166 117.166 119.107 -1.941 RESID 30 (L): HA 4.281 4.281 4.001 0.280 RESID 30 (L): CA 55.266 55.266 56.657 -1.391 RESID 30 (L): CB 44.403 44.403 42.384 2.019 RESID 30 (L): H 7.353 7.353 8.032 -0.679 RESID 31 (S): N 116.260 116.260 114.735 1.525 RESID 31 (S): HA 4.557 4.557 4.241 0.316 RESID 31 (S): CA 55.723 55.723 57.786 -2.063 RESID 31 (S): CB 65.560 65.560 64.211 1.349 RESID 31 (S): H 7.742 7.742 7.900 -0.158 RESID 32 (P): HA 4.609 4.609 4.213 0.396 RESID 32 (P): CA 63.483 63.483 64.137 -0.654 RESID 32 (P): CB 31.236 31.236 31.568 -0.332 RESID 33 (Y): N 114.714 114.714 118.884 -4.170 RESID 33 (Y): HA 4.710 4.710 4.626 0.084 RESID 33 (Y): CA 56.742 56.742 55.971 0.771 RESID 33 (Y): CB 41.506 41.506 38.939 2.567 RESID 33 (Y): H 7.727 7.727 7.194 0.533 RESID 34 (D): N 125.197 125.197 120.384 4.813 RESID 34 (D): HA 3.524 3.524 4.577 -1.053 RESID 34 (D): CA 52.353 52.353 55.920 -3.567 RESID 34 (D): CB 37.720 37.720 41.880 -4.160 RESID 34 (D): H 8.630 8.630 8.823 -0.193 RESID 35 (F): N 115.803 115.803 113.417 2.386 RESID 35 (F): HA 5.131 5.131 5.405 -0.274 RESID 35 (F): CA 55.839 55.839 56.745 -0.906 RESID 35 (F): CB 40.751 40.751 42.995 -2.244 RESID 35 (F): H 7.250 7.250 8.116 -0.866 RESID 36 (T): N 113.338 113.338 117.385 -4.047 RESID 36 (T): HA 4.769 4.769 4.596 0.173 RESID 36 (T): CA 58.833 58.833 59.966 -1.133 RESID 36 (T): CB 71.387 71.387 69.931 1.456 RESID 36 (T): H 9.026 9.026 8.870 0.156 RESID 37 (I): N 124.219 124.219 128.276 -4.057 RESID 37 (I): HA 4.676 4.676 4.324 0.352 RESID 37 (I): CA 58.395 58.395 61.881 -3.486 RESID 37 (I): CB 34.649 34.649 37.581 -2.932 RESID 37 (I): H 8.476 8.476 8.997 -0.521 RESID 38 (V): N 124.271 124.271 126.525 -2.254 RESID 38 (V): HA 3.981 3.981 4.239 -0.258 RESID 38 (V): CA 63.144 63.144 62.874 0.270 RESID 38 (V): CB 32.658 32.658 32.996 -0.338 RESID 38 (V): H 8.640 8.640 8.472 0.168 RESID 39 (Q): N 115.210 115.210 116.091 -0.881 RESID 39 (Q): HA 4.378 4.378 4.801 -0.423 RESID 39 (Q): CA 56.197 56.197 55.229 0.968 RESID 39 (Q): CB 33.463 33.463 32.943 0.520 RESID 39 (Q): H 7.305 7.305 7.743 -0.438 RESID 40 (G): N 116.022 116.022 109.291 6.731 RESID 40 (G): CA 45.347 45.347 45.483 -0.136 RESID 40 (G): H 8.851 8.851 8.767 0.084 RESID 41 (I): N 132.358 132.358 120.639 11.719 RESID 41 (I): HA 4.715 4.715 4.534 0.181 RESID 41 (I): CA 61.575 61.575 59.105 2.470 RESID 41 (I): CB 38.774 38.774 41.668 -2.894 RESID 41 (I): H 8.776 8.776 8.040 0.736 RESID 42 (R): N 123.358 123.358 127.954 -4.596 RESID 42 (R): HA 4.725 4.725 4.630 0.095 RESID 42 (R): CA 54.576 54.576 55.303 -0.727 RESID 42 (R): CB 33.425 33.425 30.524 2.901 RESID 42 (R): H 7.154 7.154 8.442 -1.288 RESID 43 (T): N 115.494 115.494 118.363 -2.869 RESID 43 (T): HA 4.539 4.539 4.417 0.122 RESID 43 (T): CA 61.022 61.022 61.639 -0.617 RESID 43 (T): CB 70.577 70.577 69.570 1.007 RESID 43 (T): H 8.519 8.519 8.460 0.059 RESID 44 (V): N 121.526 121.526 116.922 4.604 RESID 44 (V): HA 3.956 3.956 4.161 -0.205 RESID 44 (V): CA 63.977 63.977 64.184 -0.207 RESID 44 (V): CB 32.313 32.313 30.985 1.327 RESID 44 (V): H 8.516 8.516 8.398 0.118 RESID 45 (A): N 125.457 125.457 121.964 3.493 RESID 45 (A): HA 4.260 4.260 4.426 -0.166 RESID 45 (A): CA 53.278 53.278 53.722 -0.444 RESID 45 (A): CB 18.641 18.641 19.496 -0.855 RESID 45 (A): H 8.311 8.311 8.009 0.302 RESID 46 (Q): N 118.271 118.271 119.756 -1.485 RESID 46 (Q): HA 4.232 4.232 4.152 0.080 RESID 46 (Q): CA 56.717 56.717 58.636 -1.919 RESID 46 (Q): CB 28.901 28.901 27.875 1.026 RESID 46 (Q): H 8.109 8.109 8.472 -0.363 RESID 47 (S): N 116.127 116.127 115.023 1.104 RESID 47 (S): HA 4.361 4.361 4.158 0.203 RESID 47 (S): CA 59.082 59.082 61.596 -2.514 RESID 47 (S): CB 64.009 64.009 62.610 1.399 RESID 47 (S): H 8.199 8.199 7.744 0.455 RESID 48 (A): N 124.628 124.628 124.981 -0.353 RESID 48 (A): HA 4.253 4.253 4.196 0.057 RESID 48 (A): CA 53.325 53.325 54.543 -1.218 RESID 48 (A): CB 18.552 18.552 18.516 0.036 RESID 48 (A): H 8.315 8.315 8.366 -0.051 RESID 49 (Q): N 119.160 119.160 117.444 1.716 RESID 49 (Q): HA 4.232 4.232 4.200 0.032 RESID 49 (Q): CA 56.850 56.850 57.310 -0.460 RESID 49 (Q): CB 28.992 28.992 28.646 0.346 RESID 49 (Q): H 8.153 8.153 8.026 0.127 RESID 50 (N): N 119.112 119.112 120.985 -1.873 RESID 50 (N): HA 4.660 4.660 4.496 0.164 RESID 50 (N): CA 53.572 53.572 56.548 -2.976 RESID 50 (N): CB 38.376 38.376 38.659 -0.283 RESID 50 (N): H 8.205 8.205 8.210 -0.005 RESID 51 (I): N 120.639 120.639 115.004 5.635 RESID 51 (I): HA 4.095 4.095 4.436 -0.341 RESID 51 (I): CA 61.954 61.954 59.804 2.150 RESID 51 (I): CB 38.414 38.414 36.320 2.094 RESID 51 (I): H 7.939 7.939 7.693 0.246 RESID 52 (A): N 126.459 126.459 124.715 1.744 RESID 52 (A): HA 4.246 4.246 3.917 0.329 RESID 52 (A): CA 53.189 53.189 54.890 -1.701 RESID 52 (A): CB 18.453 18.453 18.461 -0.008 RESID 52 (A): H 8.251 8.251 7.722 0.529 RESID 53 (N): N 116.801 116.801 116.315 0.486 RESID 53 (N): HA 4.648 4.648 4.430 0.218 RESID 53 (N): CA 53.425 53.425 55.583 -2.158 RESID 53 (N): CB 38.600 38.600 38.650 -0.050 RESID 53 (N): H 8.230 8.230 8.338 -0.108 RESID 54 (G): N 108.549 108.549 106.801 1.748 RESID 54 (G): CA 45.746 45.746 45.220 0.526 RESID 54 (G): H 8.191 8.191 7.638 0.553 RESID 55 (T): N 112.528 112.528 117.647 -5.119 RESID 55 (T): HA 4.282 4.282 4.285 -0.003 RESID 55 (T): CA 62.118 62.118 62.732 -0.614 RESID 55 (T): CB 69.796 69.796 69.505 0.291 RESID 55 (T): H 8.003 8.003 7.909 0.094 RESID 56 (S): N 116.986 116.986 122.144 -5.158 RESID 56 (S): HA 4.362 4.362 4.394 -0.032 RESID 56 (S): CA 58.454 58.454 59.619 -1.165 RESID 56 (S): CB 63.762 63.762 63.331 0.431 RESID 56 (S): H 8.043 8.043 8.659 -0.616 RESID 57 (F): N 121.981 121.981 123.173 -1.192 RESID 57 (F): HA 4.579 4.579 4.256 0.323 RESID 57 (F): CA 57.929 57.929 60.987 -3.058 RESID 57 (F): CB 39.068 39.068 39.092 -0.023 RESID 57 (F): H 8.120 8.120 8.234 -0.114 RESID 58 (L): N 121.621 121.621 119.103 2.518 RESID 58 (L): HA 4.174 4.174 4.547 -0.373 RESID 58 (L): CA 55.350 55.350 54.164 1.186 RESID 58 (L): CB 42.340 42.340 40.098 2.242 RESID 58 (L): H 7.806 7.806 7.799 0.007 RESID 59 (K): N 120.388 120.388 119.098 1.290 RESID 59 (K): HA 4.230 4.230 4.120 0.110 RESID 59 (K): CA 55.823 55.823 55.912 -0.089 RESID 59 (K): CB 32.616 32.616 32.933 -0.317 RESID 59 (K): H 8.068 8.068 7.704 0.364 RESID 60 (D): N 121.094 121.094 118.876 2.218 RESID 60 (D): HA 4.828 4.828 4.518 0.310 RESID 60 (D): CA 53.698 53.698 54.220 -0.522 RESID 60 (D): CB 41.652 41.652 40.238 1.414 RESID 60 (D): H 7.959 7.959 8.363 -0.404 RESID 61 (P): HA 4.388 4.388 4.490 -0.102 RESID 61 (P): CA 63.263 63.263 63.100 0.163 RESID 61 (P): CB 31.697 31.697 32.302 -0.605 RESID 62 (S): N 115.353 115.353 118.092 -2.739 RESID 62 (S): HA 4.365 4.365 4.581 -0.216 RESID 62 (S): CA 59.258 59.258 57.424 1.834 RESID 62 (S): CB 63.634 63.634 63.234 0.400 RESID 62 (S): H 8.420 8.420 8.646 -0.226 RESID 63 (K): N 122.360 122.360 121.856 0.504 RESID 63 (K): HA 4.266 4.266 4.266 0.000 RESID 63 (K): CA 56.628 56.628 57.734 -1.107 RESID 63 (K): CB 29.327 29.327 32.701 -3.374 RESID 63 (K): H 8.405 8.405 8.287 0.118 RESID 65 (K): N 125.418 125.418 119.898 5.520 RESID 65 (K): HA 4.146 4.146 4.471 -0.325 RESID 65 (K): CA 63.350 63.350 58.106 5.244 RESID 65 (K): CB 31.891 31.891 32.960 -1.069 RESID 65 (K): H 8.369 8.369 8.861 -0.492 RESID 66 (H): N 121.236 121.236 120.168 1.068 RESID 66 (H): HA 4.545 4.545 4.414 0.131 RESID 66 (H): CA 59.256 59.256 59.153 0.103 RESID 66 (H): CB 28.619 28.619 29.506 -0.887 RESID 66 (H): H 8.758 8.758 8.284 0.474 RESID 67 (I): N 120.137 120.137 119.217 0.920 RESID 67 (I): HA 4.372 4.372 3.968 0.404 RESID 67 (I): CA 63.961 63.961 64.012 -0.051 RESID 67 (I): CB 37.935 37.935 36.549 1.386 RESID 67 (I): H 7.849 7.849 8.151 -0.302 RESID 68 (T): N 104.067 104.067 107.791 -3.724 RESID 68 (T): HA 4.397 4.397 4.421 -0.024 RESID 68 (T): CA 61.343 61.343 61.651 -0.308 RESID 68 (T): CB 68.473 68.473 69.863 -1.390 RESID 68 (T): H 7.168 7.168 7.823 -0.655 RESID 69 (G): N 107.308 107.308 111.019 -3.711 RESID 69 (G): CA 46.665 46.665 46.410 0.255 RESID 69 (G): H 7.169 7.169 7.759 -0.590 RESID 70 (D): N 114.629 114.629 119.394 -4.765 RESID 70 (D): HA 4.734 4.734 4.728 0.006 RESID 70 (D): CA 54.627 54.627 54.456 0.171 RESID 70 (D): CB 44.451 44.451 40.586 3.865 RESID 70 (D): H 7.644 7.644 7.725 -0.081 RESID 71 (A): N 118.917 118.917 118.124 0.793 RESID 71 (A): HA 5.062 5.062 4.891 0.171 RESID 71 (A): CA 51.498 51.498 51.275 0.223 RESID 71 (A): CB 21.994 21.994 22.109 -0.115 RESID 71 (A): H 7.529 7.529 7.303 0.226 RESID 72 (I): N 110.818 110.818 113.591 -2.773 RESID 72 (I): HA 5.249 5.249 4.452 0.797 RESID 72 (I): CA 58.821 58.821 60.396 -1.575 RESID 72 (I): CB 43.709 43.709 42.008 1.701 RESID 72 (I): H 8.449 8.449 8.804 -0.355 RESID 73 (D): N 117.790 117.790 120.934 -3.144 RESID 73 (D): HA 6.094 6.094 5.423 0.671 RESID 73 (D): CA 52.090 52.090 53.041 -0.951 RESID 73 (D): CB 42.655 42.655 45.416 -2.761 RESID 73 (D): H 8.442 8.442 8.716 -0.274 RESID 74 (F): N 122.479 122.479 119.571 2.908 RESID 74 (F): HA 6.173 6.173 5.363 0.810 RESID 74 (F): CA 54.775 54.775 56.206 -1.431 RESID 74 (F): CB 44.115 44.115 42.502 1.613 RESID 74 (F): H 9.463 9.463 7.448 2.015 RESID 75 (A): N 118.862 118.862 121.360 -2.498 RESID 75 (A): HA 4.453 4.453 4.333 0.120 RESID 75 (A): CA 50.134 50.134 48.989 1.145 RESID 75 (A): CB 21.020 21.020 21.532 -0.512 RESID 75 (A): H 8.575 8.575 9.062 -0.487 RESID 76 (P): HA 4.466 4.466 4.547 -0.081 RESID 76 (P): CA 62.353 62.353 62.675 -0.322 RESID 76 (P): CB 32.135 32.135 30.613 1.522 RESID 77 (Y): N 126.211 126.211 126.113 0.098 RESID 77 (Y): HA 4.835 4.835 4.593 0.242 RESID 77 (Y): CA 56.830 56.830 58.840 -2.010 RESID 77 (Y): CB 40.384 40.384 39.938 0.446 RESID 77 (Y): H 8.357 8.357 8.434 -0.077 RESID 78 (I): N 124.613 124.613 125.365 -0.752 RESID 78 (I): HA 4.210 4.210 4.201 0.009 RESID 78 (I): CA 59.941 59.941 60.577 -0.636 RESID 78 (I): CB 40.652 40.652 41.312 -0.660 RESID 78 (I): H 8.334 8.334 8.948 -0.614 RESID 79 (N): N 126.361 126.361 123.577 2.784 RESID 79 (N): HA 4.339 4.339 4.475 -0.136 RESID 79 (N): CA 53.937 53.937 53.953 -0.016 RESID 79 (N): CB 36.887 36.887 37.751 -0.864 RESID 79 (N): H 9.444 9.444 9.093 0.351 RESID 80 (G): N 102.068 102.068 101.647 0.421 RESID 80 (G): CA 45.663 45.663 45.567 0.096 RESID 80 (G): H 8.240 8.240 8.569 -0.329 RESID 81 (K): N 117.260 117.260 117.333 -0.073 RESID 81 (K): HA 4.534 4.534 4.234 0.300 RESID 81 (K): CA 54.226 54.226 54.048 0.178 RESID 81 (K): CB 35.655 35.655 36.221 -0.566 RESID 81 (K): H 7.046 7.046 7.475 -0.429 RESID 82 (I): N 122.347 122.347 120.260 2.087 RESID 82 (I): HA 4.091 4.091 3.292 0.799 RESID 82 (I): CA 62.621 62.621 61.989 0.632 RESID 82 (I): CB 37.833 37.833 37.912 -0.079 RESID 82 (I): H 8.418 8.418 8.135 0.283 RESID 83 (D): N 128.498 128.498 126.315 2.183 RESID 83 (D): HA 4.808 4.808 4.614 0.194 RESID 83 (D): CA 51.619 51.619 52.974 -1.355 RESID 83 (D): CB 41.079 41.079 40.517 0.562 RESID 83 (D): H 8.028 8.028 8.156 -0.128 RESID 84 (W): N 121.807 121.807 124.730 -2.923 RESID 84 (W): HA 4.574 4.574 4.801 -0.227 RESID 84 (W): CA 58.456 58.456 58.372 0.084 RESID 84 (W): CB 30.177 30.177 31.073 -0.896 RESID 84 (W): H 8.081 8.081 8.248 -0.168 RESID 85 (N): N 113.227 113.227 116.508 -3.281 RESID 85 (N): HA 4.975 4.975 4.788 0.187 RESID 85 (N): CA 53.430 53.430 54.474 -1.044 RESID 85 (N): CB 40.162 40.162 39.800 0.362 RESID 85 (N): H 8.386 8.386 8.100 0.286 RESID 86 (D): N 118.821 118.821 122.500 -3.679 RESID 86 (D): HA 4.813 4.813 4.672 0.141 RESID 86 (D): CA 52.255 52.255 54.094 -1.839 RESID 86 (D): CB 37.613 37.613 40.302 -2.689 RESID 86 (D): H 7.405 7.405 7.970 -0.565 RESID 87 (L): N 127.177 127.177 122.611 4.566 RESID 87 (L): HA 4.055 4.055 4.388 -0.333 RESID 87 (L): CA 58.321 58.321 57.000 1.321 RESID 87 (L): CB 40.887 40.887 41.823 -0.936 RESID 87 (L): H 8.274 8.274 7.973 0.301 RESID 88 (E): N 114.132 114.132 120.309 -6.177 RESID 88 (E): HA 3.938 3.938 3.996 -0.058 RESID 88 (E): CA 59.437 59.437 59.473 -0.036 RESID 88 (E): CB 27.987 27.987 29.640 -1.653 RESID 88 (E): H 8.257 8.257 7.971 0.286 RESID 89 (A): N 122.075 122.075 121.584 0.491 RESID 89 (A): HA 3.799 3.799 4.275 -0.476 RESID 89 (A): CA 54.703 54.703 54.784 -0.081 RESID 89 (A): CB 17.635 17.635 18.119 -0.484 RESID 89 (A): H 7.418 7.418 7.993 -0.575 RESID 90 (F): N 116.551 116.551 118.730 -2.179 RESID 90 (F): HA 4.025 4.025 4.245 -0.220 RESID 90 (F): CA 64.150 64.150 61.264 2.886 RESID 90 (F): CB 38.965 38.965 38.837 0.128 RESID 90 (F): H 7.777 7.777 7.596 0.181 RESID 91 (W): N 119.390 119.390 121.865 -2.475 RESID 91 (W): HA 4.578 4.578 4.315 0.263 RESID 91 (W): CA 59.217 59.217 61.340 -2.123 RESID 91 (W): CB 29.802 29.802 28.966 0.836 RESID 91 (W): H 7.821 7.821 8.722 -0.901 RESID 92 (A): N 121.275 121.275 122.349 -1.074 RESID 92 (A): HA 4.124 4.124 3.793 0.331 RESID 92 (A): CA 55.229 55.229 55.054 0.175 RESID 92 (A): CB 18.870 18.870 18.086 0.784 RESID 92 (A): H 8.242 8.242 7.440 0.802 RESID 93 (V): N 120.454 120.454 118.290 2.164 RESID 93 (V): HA 3.600 3.600 3.691 -0.091 RESID 93 (V): CA 66.424 66.424 66.783 -0.359 RESID 93 (V): CB 30.676 30.676 31.317 -0.641 RESID 93 (V): H 8.259 8.259 8.049 0.210 RESID 94 (K): N 122.098 122.098 120.095 2.003 RESID 94 (K): HA 3.690 3.690 4.011 -0.321 RESID 94 (K): CA 60.959 60.959 59.896 1.063 RESID 94 (K): CB 31.484 31.484 32.048 -0.564 RESID 94 (K): H 8.382 8.382 8.064 0.318 RESID 95 (K): N 118.030 118.030 118.953 -0.923 RESID 95 (K): HA 3.958 3.958 4.392 -0.434 RESID 95 (K): CA 59.212 59.212 59.145 0.067 RESID 95 (K): CB 31.219 31.219 32.214 -0.995 RESID 95 (K): H 7.957 7.957 7.995 -0.038 RESID 96 (A): N 124.359 124.359 121.432 2.927 RESID 96 (A): HA 4.229 4.229 4.127 0.102 RESID 96 (A): CA 55.422 55.422 54.992 0.430 RESID 96 (A): CB 17.148 17.148 18.311 -1.163 RESID 96 (A): H 7.668 7.668 7.757 -0.089 RESID 97 (F): N 117.446 117.446 119.422 -1.976 RESID 97 (F): HA 3.883 3.883 4.166 -0.283 RESID 97 (F): CA 63.187 63.187 62.124 1.062 RESID 97 (F): CB 40.401 40.401 39.295 1.106 RESID 97 (F): H 8.369 8.369 7.671 0.698 RESID 98 (E): N 119.148 119.148 118.383 0.765 RESID 98 (E): HA 4.140 4.140 3.937 0.203 RESID 98 (E): CA 59.610 59.610 59.028 0.582 RESID 98 (E): CB 29.444 29.444 29.000 0.444 RESID 98 (E): H 8.821 8.821 8.308 0.513 RESID 99 (Q): N 120.727 120.727 119.485 1.242 RESID 99 (Q): HA 4.061 4.061 4.137 -0.076 RESID 99 (Q): CA 59.130 59.130 58.189 0.941 RESID 99 (Q): CB 27.524 27.524 28.736 -1.212 RESID 99 (Q): H 8.436 8.436 7.817 0.619 RESID 100 (A): N 122.603 122.603 123.001 -0.398 RESID 100 (A): HA 3.886 3.886 4.206 -0.320 RESID 100 (A): CA 55.399 55.399 54.904 0.495 RESID 100 (A): CB 19.472 19.472 18.202 1.270 RESID 100 (A): H 8.433 8.433 8.287 0.146 RESID 101 (G): N 104.253 104.253 104.489 -0.236 RESID 101 (G): CA 47.843 47.843 46.825 1.018 RESID 101 (G): H 9.035 9.035 8.069 0.966 RESID 102 (K): N 121.912 121.912 119.857 2.055 RESID 102 (K): HA 4.116 4.116 4.144 -0.028 RESID 102 (K): CA 59.314 59.314 58.735 0.579 RESID 102 (K): CB 32.179 32.179 32.570 -0.391 RESID 102 (K): H 7.928 7.928 7.648 0.280 RESID 103 (E): N 119.382 119.382 118.664 0.718 RESID 103 (E): HA 3.989 3.989 4.166 -0.177 RESID 103 (E): CA 59.093 59.093 58.128 0.965 RESID 103 (E): CB 30.127 30.127 29.601 0.526 RESID 103 (E): H 8.406 8.406 7.744 0.662 RESID 104 (L): N 115.551 115.551 118.305 -2.754 RESID 104 (L): HA 4.360 4.360 4.348 0.012 RESID 104 (L): CA 55.185 55.185 55.205 -0.020 RESID 104 (L): CB 43.105 43.105 42.487 0.618 RESID 104 (L): H 7.999 7.999 8.452 -0.453 RESID 105 (G): N 110.561 110.561 106.341 4.220 RESID 105 (G): CA 46.480 46.480 45.817 0.663 RESID 105 (G): H 7.898 7.898 7.782 0.116 RESID 106 (I): N 121.745 121.745 120.783 0.962 RESID 106 (I): HA 4.227 4.227 3.867 0.360 RESID 106 (I): CA 59.717 59.717 61.608 -1.891 RESID 106 (I): CB 41.096 41.096 38.442 2.654 RESID 106 (I): H 8.428 8.428 7.664 0.764 RESID 107 (K): N 127.736 127.736 128.616 -0.880 RESID 107 (K): HA 4.275 4.275 4.171 0.104 RESID 107 (K): CA 57.224 57.224 57.508 -0.284 RESID 107 (K): CB 32.752 32.752 32.691 0.062 RESID 107 (K): H 8.489 8.489 8.580 -0.091 RESID 108 (L): N 122.881 122.881 124.346 -1.465 RESID 108 (L): HA 5.235 5.235 4.507 0.728 RESID 108 (L): CA 53.287 53.287 54.679 -1.392 RESID 108 (L): CB 47.016 47.016 44.889 2.127 RESID 108 (L): H 8.049 8.049 8.423 -0.374 RESID 109 (R): N 120.726 120.726 123.995 -3.269 RESID 109 (R): HA 4.438 4.438 4.092 0.346 RESID 109 (R): CA 55.193 55.193 55.588 -0.395 RESID 109 (R): CB 33.519 33.519 34.771 -1.252 RESID 109 (R): H 8.736 8.736 8.103 0.633 RESID 110 (F): N 121.516 121.516 119.348 2.168 RESID 110 (F): HA 5.303 5.303 5.042 0.261 RESID 110 (F): CA 56.644 56.644 55.880 0.764 RESID 110 (F): CB 40.602 40.602 40.897 -0.295 RESID 110 (F): H 8.707 8.707 8.081 0.626 RESID 111 (G): N 108.992 108.992 109.146 -0.154 RESID 111 (G): CA 45.604 45.604 44.909 0.695 RESID 111 (G): H 7.819 7.819 8.790 -0.971 RESID 112 (A): N 111.448 111.448 127.121 -15.673 RESID 112 (A): HA 3.858 3.858 4.656 -0.798 RESID 112 (A): CA 52.083 52.083 51.679 0.404 RESID 112 (A): CB 18.655 18.655 19.262 -0.607 RESID 112 (A): H 7.945 7.945 8.215 -0.270 RESID 113 (D): N 106.770 106.770 120.004 -13.234 RESID 113 (D): HA 5.157 5.157 4.486 0.671 RESID 113 (D): CA 52.285 52.285 56.737 -4.452 RESID 113 (D): CB 41.465 41.465 40.832 0.633 RESID 113 (D): H 7.000 7.000 8.879 -1.879 RESID 114 (W): N 119.829 119.829 118.481 1.348 RESID 114 (W): HA 4.184 4.184 4.524 -0.340 RESID 114 (W): CA 61.455 61.455 60.108 1.347 RESID 114 (W): CB 26.427 26.427 29.382 -2.955 RESID 114 (W): H 7.589 7.589 8.460 -0.871 RESID 115 (N): N 117.900 117.900 117.318 0.582 RESID 115 (N): HA 4.548 4.548 4.390 0.158 RESID 115 (N): CA 55.955 55.955 56.134 -0.179 RESID 115 (N): CB 36.818 36.818 38.151 -1.333 RESID 115 (N): H 9.503 9.503 7.834 1.669 RESID 116 (A): N 123.758 123.758 120.672 3.086 RESID 116 (A): HA 4.181 4.181 4.195 -0.014 RESID 116 (A): CA 53.111 53.111 53.843 -0.732 RESID 116 (A): CB 16.596 16.596 18.466 -1.870 RESID 116 (A): H 8.079 8.079 7.320 0.759 RESID 117 (S): N 116.009 116.009 113.829 2.180 RESID 117 (S): HA 4.417 4.417 4.184 0.233 RESID 117 (S): CA 59.433 59.433 60.500 -1.067 RESID 117 (S): CB 65.026 65.026 63.612 1.414 RESID 117 (S): H 9.460 9.460 8.039 1.421 RESID 118 (G): N 115.031 115.031 108.045 6.986 RESID 118 (G): CA 45.197 45.197 44.901 0.296 RESID 118 (G): H 10.733 10.733 8.088 2.645 RESID 119 (D): N 116.435 116.435 119.122 -2.687 RESID 119 (D): HA 4.590 4.590 4.560 0.030 RESID 119 (D): CA 53.181 53.181 52.501 0.680 RESID 119 (D): CB 43.864 43.864 42.210 1.654 RESID 119 (D): H 7.770 7.770 7.788 -0.018 RESID 120 (Y): N 120.253 120.253 121.008 -0.755 RESID 120 (Y): HA 6.088 6.088 4.686 1.402 RESID 120 (Y): CA 56.003 56.003 57.025 -1.022 RESID 120 (Y): CB 40.371 40.371 36.776 3.595 RESID 120 (Y): H 6.801 6.801 8.216 -1.415 RESID 121 (H): HA 4.537 4.537 4.337 0.200 RESID 121 (H): CA 59.002 59.002 58.144 0.858 RESID 121 (H): CB 27.950 27.950 29.542 -1.592 RESID 122 (D): N 111.622 111.622 119.528 -7.906 RESID 122 (D): HA 4.815 4.815 3.875 0.940 RESID 122 (D): CA 51.612 51.612 55.561 -3.949 RESID 122 (D): CB 36.980 36.980 40.695 -3.715 RESID 122 (D): H 8.154 8.154 8.002 0.152 RESID 124 (I): N 119.763 119.763 112.488 7.275 RESID 124 (I): HA 3.843 3.843 3.728 0.115 RESID 124 (I): CA 64.714 64.714 63.730 0.984 RESID 124 (I): CB 36.859 36.859 37.508 -0.648 RESID 124 (I): H 7.639 7.639 8.317 -0.678 RESID 125 (K): N 121.010 121.010 118.330 2.680 RESID 125 (K): HA 4.109 4.109 4.131 -0.022 RESID 125 (K): CA 59.241 59.241 58.513 0.728 RESID 125 (K): CB 31.985 31.985 32.249 -0.264 RESID 125 (K): H 7.739 7.739 7.933 -0.194 RESID 126 (R): N 115.276 115.276 118.295 -3.019 RESID 126 (R): HA 4.338 4.338 4.381 -0.043 RESID 126 (R): CA 57.189 57.189 55.197 1.992 RESID 126 (R): CB 31.015 31.015 31.359 -0.344 RESID 126 (R): H 7.904 7.904 7.806 0.098 RESID 127 (G): N 107.767 107.767 109.915 -2.148 RESID 127 (G): CA 45.822 45.822 46.084 -0.262 RESID 127 (G): H 7.912 7.912 8.289 -0.377 RESID 128 (T): N 107.570 107.570 113.358 -5.788 RESID 128 (T): HA 4.252 4.252 4.237 0.015 RESID 128 (T): CA 60.620 60.620 60.697 -0.077 RESID 128 (T): CB 69.224 69.224 70.144 -0.920 RESID 128 (T): H 8.121 8.121 7.455 0.666 RESID 129 (Y): N 123.143 123.143 121.689 1.454 RESID 129 (Y): HA 4.173 4.173 4.604 -0.431 RESID 129 (Y): CA 61.448 61.448 56.329 5.119 RESID 129 (Y): CB 38.796 38.796 38.851 -0.055 RESID 129 (Y): H 7.209 7.209 8.577 -1.368 RESID 130 (D): N 117.930 117.930 122.548 -4.618 RESID 130 (D): HA 4.641 4.641 4.261 0.380 RESID 130 (D): CA 53.440 53.440 55.742 -2.302 RESID 130 (D): CB 43.221 43.221 40.603 2.618 RESID 130 (D): H 8.216 8.216 7.280 0.936 RESID 132 (G): N 107.481 107.481 110.922 -3.441 RESID 132 (G): CA 44.013 44.013 44.548 -0.535 RESID 132 (G): H 8.304 8.304 7.372 0.932 RESID 133 (H): N 117.609 117.609 122.396 -4.787 RESID 133 (H): HA 5.430 5.430 4.457 0.973 RESID 133 (H): CA 57.155 57.155 56.922 0.233 RESID 133 (H): CB 31.667 31.667 29.692 1.975 RESID 133 (H): H 6.942 6.942 7.093 -0.151 RESID 134 (V): N 133.201 133.201 121.691 11.510 RESID 134 (V): HA 4.254 4.254 4.715 -0.461 RESID 134 (V): CA 61.676 61.676 60.300 1.376 RESID 134 (V): CB 34.775 34.775 34.159 0.616 RESID 134 (V): H 9.127 9.127 8.048 1.079 RESID 135 (E): N 119.904 119.904 124.033 -4.129 RESID 135 (E): HA 5.458 5.458 4.924 0.534 RESID 135 (E): CA 52.126 52.126 53.901 -1.776 RESID 135 (E): CB 34.550 34.550 33.817 0.733 RESID 135 (E): H 8.501 8.501 7.916 0.585 RESID 136 (L): N 119.357 119.357 122.332 -2.975 RESID 136 (L): HA 4.432 4.432 4.254 0.178 RESID 136 (L): CA 54.772 54.772 55.800 -1.028 RESID 136 (L): CB 42.524 42.524 41.614 0.910 RESID 136 (L): H 8.280 8.280 8.526 -0.246 N HA C CA CB H RESID 4 (K): -1.656 0.417 ----- 0.636 0.407 1.320 RESID 5 (F): 4.160 0.365 ----- 0.892 0.277 0.935 RESID 6 (G): -0.280 ----- ----- -0.560 ----- 0.297 RESID 7 (K): 0.170 0.001 ----- 0.783 -0.000 0.095 RESID 8 (N): 0.414 -0.056 ----- 1.067 -0.763 0.717 RESID 9 (S): 0.636 -0.029 ----- 1.416 0.084 0.079 RESID 10 (E): 0.740 -0.074 ----- -0.344 -1.029 0.191 RESID 11 (K): 1.286 -0.067 ----- 0.599 -0.167 0.517 RESID 12 (Q): -4.853 0.030 ----- -1.432 -0.170 -0.486 RESID 13 (L): 3.650 -0.405 ----- 0.704 1.629 0.606 RESID 14 (A): -4.072 -0.221 ----- -0.468 -0.951 -0.026 RESID 15 (T): -5.509 0.063 ----- 0.682 0.814 -0.086 RESID 16 (V): -10.159 1.015 ----- -3.353 0.118 -0.181 RESID 17 (K): -7.799 -0.131 ----- -2.866 0.881 0.172 RESID 18 (P): ----- -0.346 ----- 2.751 -0.169 ----- RESID 19 (E): 0.443 -0.478 ----- 4.444 -0.233 0.991 RESID 20 (L): -0.885 0.281 ----- -1.979 1.138 -0.713 RESID 21 (Q): 0.408 -0.159 ----- 1.552 -0.034 -0.713 RESID 22 (K): -3.694 -0.036 ----- 0.213 0.513 0.001 RESID 23 (V): -0.942 -0.015 ----- 0.920 0.044 0.140 RESID 24 (A): -0.291 0.548 ----- 0.125 -0.063 0.863 RESID 25 (R): -4.460 -0.059 ----- 1.050 -1.250 -0.076 RESID 26 (R): 2.205 0.194 ----- -2.103 -1.208 -0.325 RESID 27 (A): -1.438 -0.362 ----- 0.343 -1.954 0.631 RESID 28 (L): -0.945 -0.202 ----- -0.616 -1.747 -0.378 RESID 29 (E): -2.536 -0.095 ----- 0.439 -0.398 -0.271 RESID 30 (L): -1.941 0.280 ----- -1.391 2.019 -0.679 RESID 31 (S): 1.525 0.316 ----- -2.063 1.349 -0.158 RESID 32 (P): ----- 0.396 ----- -0.654 -0.332 ----- RESID 33 (Y): -4.170 0.084 ----- 0.771 2.567 0.533 RESID 34 (D): 4.813 -1.053 ----- -3.567 -4.160 -0.193 RESID 35 (F): 2.386 -0.274 ----- -0.906 -2.244 -0.866 RESID 36 (T): -4.047 0.173 ----- -1.133 1.456 0.156 RESID 37 (I): -4.057 0.352 ----- -3.486 -2.932 -0.521 RESID 38 (V): -2.254 -0.258 ----- 0.270 -0.338 0.168 RESID 39 (Q): -0.881 -0.423 ----- 0.968 0.520 -0.438 RESID 40 (G): 6.731 ----- ----- -0.136 ----- 0.084 RESID 41 (I): 11.719 0.181 ----- 2.470 -2.894 0.736 RESID 42 (R): -4.596 0.095 ----- -0.727 2.901 -1.288 RESID 43 (T): -2.869 0.122 ----- -0.617 1.007 0.059 RESID 44 (V): 4.604 -0.205 ----- -0.207 1.327 0.118 RESID 45 (A): 3.493 -0.166 ----- -0.444 -0.855 0.302 RESID 46 (Q): -1.485 0.080 ----- -1.919 1.026 -0.363 RESID 47 (S): 1.104 0.203 ----- -2.514 1.399 0.455 RESID 48 (A): -0.353 0.057 ----- -1.218 0.036 -0.051 RESID 49 (Q): 1.716 0.032 ----- -0.460 0.346 0.127 RESID 50 (N): -1.873 0.164 ----- -2.976 -0.283 -0.005 RESID 51 (I): 5.635 -0.341 ----- 2.150 2.094 0.246 RESID 52 (A): 1.744 0.329 ----- -1.701 -0.008 0.529 RESID 53 (N): 0.486 0.218 ----- -2.158 -0.050 -0.108 RESID 54 (G): 1.748 ----- ----- 0.526 ----- 0.553 RESID 55 (T): -5.119 -0.003 ----- -0.614 0.291 0.094 RESID 56 (S): -5.158 -0.032 ----- -1.165 0.431 -0.616 RESID 57 (F): -1.192 0.323 ----- -3.058 -0.023 -0.114 RESID 58 (L): 2.518 -0.373 ----- 1.186 2.242 0.007 RESID 59 (K): 1.290 0.110 ----- -0.089 -0.317 0.364 RESID 60 (D): 2.218 0.310 ----- -0.522 1.414 -0.404 RESID 61 (P): ----- -0.102 ----- 0.163 -0.605 ----- RESID 62 (S): -2.739 -0.216 ----- 1.834 0.400 -0.226 RESID 63 (K): 0.504 0.000 ----- -1.107 -3.374 0.118 RESID 65 (K): 5.520 -0.325 ----- 5.244 -1.069 -0.492 RESID 66 (H): 1.068 0.131 ----- 0.103 -0.887 0.474 RESID 67 (I): 0.920 0.404 ----- -0.051 1.386 -0.302 RESID 68 (T): -3.724 -0.024 ----- -0.308 -1.390 -0.655 RESID 69 (G): -3.711 ----- ----- 0.255 ----- -0.590 RESID 70 (D): -4.765 0.006 ----- 0.171 3.865 -0.081 RESID 71 (A): 0.793 0.171 ----- 0.223 -0.115 0.226 RESID 72 (I): -2.773 0.797 ----- -1.575 1.701 -0.355 RESID 73 (D): -3.144 0.671 ----- -0.951 -2.761 -0.274 RESID 74 (F): 2.908 0.810 ----- -1.431 1.613 2.015 RESID 75 (A): -2.498 0.120 ----- 1.145 -0.512 -0.487 RESID 76 (P): ----- -0.081 ----- -0.322 1.522 ----- RESID 77 (Y): 0.098 0.242 ----- -2.010 0.446 -0.077 RESID 78 (I): -0.752 0.009 ----- -0.636 -0.660 -0.614 RESID 79 (N): 2.784 -0.136 ----- -0.016 -0.864 0.351 RESID 80 (G): 0.421 ----- ----- 0.096 ----- -0.329 RESID 81 (K): -0.073 0.300 ----- 0.178 -0.566 -0.429 RESID 82 (I): 2.087 0.799 ----- 0.632 -0.079 0.283 RESID 83 (D): 2.183 0.194 ----- -1.355 0.562 -0.128 RESID 84 (W): -2.923 -0.227 ----- 0.084 -0.896 -0.168 RESID 85 (N): -3.281 0.187 ----- -1.044 0.362 0.286 RESID 86 (D): -3.679 0.141 ----- -1.839 -2.689 -0.565 RESID 87 (L): 4.566 -0.333 ----- 1.321 -0.936 0.301 RESID 88 (E): -6.177 -0.058 ----- -0.036 -1.653 0.286 RESID 89 (A): 0.491 -0.476 ----- -0.081 -0.484 -0.575 RESID 90 (F): -2.179 -0.220 ----- 2.886 0.128 0.181 RESID 91 (W): -2.475 0.263 ----- -2.123 0.836 -0.901 RESID 92 (A): -1.074 0.331 ----- 0.175 0.784 0.802 RESID 93 (V): 2.164 -0.091 ----- -0.359 -0.641 0.210 RESID 94 (K): 2.003 -0.321 ----- 1.063 -0.564 0.318 RESID 95 (K): -0.923 -0.434 ----- 0.067 -0.995 -0.038 RESID 96 (A): 2.927 0.102 ----- 0.430 -1.163 -0.089 RESID 97 (F): -1.976 -0.283 ----- 1.062 1.106 0.698 RESID 98 (E): 0.765 0.203 ----- 0.582 0.444 0.513 RESID 99 (Q): 1.242 -0.076 ----- 0.941 -1.212 0.619 RESID 100 (A): -0.398 -0.320 ----- 0.495 1.270 0.146 RESID 101 (G): -0.236 ----- ----- 1.018 ----- 0.966 RESID 102 (K): 2.055 -0.028 ----- 0.579 -0.391 0.280 RESID 103 (E): 0.718 -0.177 ----- 0.965 0.526 0.662 RESID 104 (L): -2.754 0.012 ----- -0.020 0.618 -0.453 RESID 105 (G): 4.220 ----- ----- 0.663 ----- 0.116 RESID 106 (I): 0.962 0.360 ----- -1.891 2.654 0.764 RESID 107 (K): -0.880 0.104 ----- -0.284 0.062 -0.091 RESID 108 (L): -1.465 0.728 ----- -1.392 2.127 -0.374 RESID 109 (R): -3.269 0.346 ----- -0.395 -1.252 0.633 RESID 110 (F): 2.168 0.261 ----- 0.764 -0.295 0.626 RESID 111 (G): -0.154 ----- ----- 0.695 ----- -0.971 RESID 112 (A): -15.673 -0.798 ----- 0.404 -0.607 -0.270 RESID 113 (D): -13.234 0.671 ----- -4.452 0.633 -1.879 RESID 114 (W): 1.348 -0.340 ----- 1.347 -2.955 -0.871 RESID 115 (N): 0.582 0.158 ----- -0.179 -1.333 1.669 RESID 116 (A): 3.086 -0.014 ----- -0.732 -1.870 0.759 RESID 117 (S): 2.180 0.233 ----- -1.067 1.414 1.421 RESID 118 (G): 6.986 ----- ----- 0.296 ----- 2.645 RESID 119 (D): -2.687 0.030 ----- 0.680 1.654 -0.018 RESID 120 (Y): -0.755 1.402 ----- -1.022 3.595 -1.415 RESID 121 (H): ----- 0.200 ----- 0.858 -1.592 ----- RESID 122 (D): -7.906 0.940 ----- -3.949 -3.715 0.152 RESID 124 (I): 7.275 0.115 ----- 0.984 -0.648 -0.678 RESID 125 (K): 2.680 -0.022 ----- 0.728 -0.264 -0.194 RESID 126 (R): -3.019 -0.043 ----- 1.992 -0.344 0.098 RESID 127 (G): -2.148 ----- ----- -0.262 ----- -0.377 RESID 128 (T): -5.788 0.015 ----- -0.077 -0.920 0.666 RESID 129 (Y): 1.454 -0.431 ----- 5.119 -0.055 -1.368 RESID 130 (D): -4.618 0.380 ----- -2.302 2.618 0.936 RESID 132 (G): -3.441 ----- ----- -0.535 ----- 0.932 RESID 133 (H): -4.787 0.973 ----- 0.233 1.975 -0.151 RESID 134 (V): 11.510 -0.461 ----- 1.376 0.616 1.079 RESID 135 (E): -4.129 0.534 ----- -1.776 0.733 0.585 RESID 136 (L): -2.975 0.178 ----- -1.028 0.910 -0.246 DATA CS_STAT_INFO N RMS: 3.959 ppm Count: 126 Average Difference: 0.542 +/- 3.937 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 140 Average Difference: -0.081 +/- 0.369 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.574 ppm Count: 131 Average Difference: 0.161 +/- 1.572 ppm DATA CS_STAT_INFO CB RMS: 1.438 ppm Count: 120 Average Difference: 0.001 +/- 1.444 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 126 Average Difference: -0.076 +/- 0.652 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (F): N 121.785 121.785 126.955 -5.170 RESID 3 (F): HA 4.792 4.792 4.119 0.673 RESID 3 (F): CA 56.407 56.407 59.176 -2.769 RESID 3 (F): CB 40.111 40.111 39.617 0.494 RESID 3 (F): H 8.534 8.534 8.103 0.431 RESID 4 (K): N 119.409 119.409 121.887 -2.478 RESID 4 (K): HA 4.452 4.452 4.000 0.452 RESID 4 (K): CA 54.774 54.774 53.749 1.025 RESID 4 (K): CB 35.710 35.710 35.016 0.694 RESID 4 (K): H 8.367 8.367 6.944 1.423 RESID 5 (F): N 124.495 124.495 120.208 4.287 RESID 5 (F): HA 4.873 4.873 4.396 0.477 RESID 5 (F): CA 58.636 58.636 57.212 1.424 RESID 5 (F): CB 39.217 39.217 38.315 0.902 RESID 5 (F): H 8.603 8.603 7.702 0.901 RESID 6 (G): N 108.622 108.622 109.851 -1.229 RESID 6 (G): CA 43.819 43.819 44.112 -0.293 RESID 6 (G): H 8.559 8.559 7.936 0.623 RESID 7 (K): N 119.341 119.341 120.094 -0.753 RESID 7 (K): HA 3.958 3.958 3.922 0.036 RESID 7 (K): CA 60.087 60.087 59.446 0.641 RESID 7 (K): CB 32.399 32.399 32.410 -0.011 RESID 7 (K): H 8.692 8.692 8.723 -0.030 RESID 8 (N): N 118.555 118.555 115.740 2.815 RESID 8 (N): HA 4.551 4.551 4.620 -0.069 RESID 8 (N): CA 56.776 56.776 55.635 1.141 RESID 8 (N): CB 36.961 36.961 37.541 -0.581 RESID 8 (N): H 9.185 9.185 8.314 0.871 RESID 9 (S): N 118.632 118.632 117.897 0.735 RESID 9 (S): HA 4.283 4.283 4.399 -0.116 RESID 9 (S): CA 62.790 62.790 61.945 0.845 RESID 9 (S): CB 62.790 62.790 62.610 0.180 RESID 9 (S): H 8.076 8.076 8.010 0.066 RESID 10 (E): N 120.882 120.882 119.614 1.268 RESID 10 (E): HA 3.977 3.977 3.946 0.031 RESID 10 (E): CA 59.409 59.409 59.719 -0.310 RESID 10 (E): CB 28.556 28.556 29.051 -0.495 RESID 10 (E): H 8.351 8.351 8.718 -0.367 RESID 11 (K): N 120.030 120.030 119.477 0.553 RESID 11 (K): HA 4.056 4.056 4.120 -0.064 RESID 11 (K): CA 59.477 59.477 58.568 0.909 RESID 11 (K): CB 32.032 32.032 32.434 -0.403 RESID 11 (K): H 7.937 7.937 7.572 0.365 RESID 12 (Q): N 114.749 114.749 119.309 -4.560 RESID 12 (Q): HA 4.147 4.147 4.085 0.062 RESID 12 (Q): CA 57.373 57.373 58.910 -1.537 RESID 12 (Q): CB 28.511 28.511 28.733 -0.222 RESID 12 (Q): H 7.562 7.562 7.975 -0.413 RESID 13 (L): N 121.751 121.751 118.500 3.251 RESID 13 (L): HA 3.880 3.880 4.215 -0.335 RESID 13 (L): CA 57.080 57.080 56.191 0.889 RESID 13 (L): CB 42.413 42.413 40.295 2.118 RESID 13 (L): H 8.725 8.725 8.188 0.537 RESID 14 (A): N 116.323 116.323 120.354 -4.031 RESID 14 (A): HA 4.070 4.070 4.466 -0.396 RESID 14 (A): CA 53.706 53.706 54.075 -0.369 RESID 14 (A): CB 18.020 18.020 18.889 -0.869 RESID 14 (A): H 7.574 7.574 7.668 -0.094 RESID 15 (T): N 104.034 104.034 110.319 -6.285 RESID 15 (T): HA 4.431 4.431 4.446 -0.015 RESID 15 (T): CA 62.381 62.381 61.097 1.284 RESID 15 (T): CB 70.327 70.327 70.122 0.205 RESID 15 (T): H 7.326 7.326 7.439 -0.113 RESID 16 (V): N 112.438 112.438 122.629 -10.191 RESID 16 (V): HA 4.922 4.922 3.873 1.049 RESID 16 (V): CA 59.661 59.661 62.714 -3.053 RESID 16 (V): CB 32.989 32.989 32.593 0.396 RESID 16 (V): H 7.164 7.164 7.348 -0.184 RESID 17 (K): N 120.729 120.729 128.573 -7.844 RESID 17 (K): HA 4.230 4.230 4.343 -0.113 RESID 17 (K): CA 55.486 55.486 58.229 -2.743 RESID 17 (K): CB 32.079 32.079 31.126 0.953 RESID 17 (K): H 8.907 8.907 8.441 0.466 RESID 18 (P): HA 4.130 4.130 4.460 -0.330 RESID 18 (P): CA 65.813 65.813 62.971 2.842 RESID 18 (P): CB 31.864 31.864 32.033 -0.169 RESID 19 (E): N 117.608 117.608 118.076 -0.468 RESID 19 (E): HA 4.011 4.011 4.411 -0.400 RESID 19 (E): CA 61.031 61.031 56.473 4.558 RESID 19 (E): CB 29.117 29.117 29.071 0.046 RESID 19 (E): H 9.714 9.714 8.699 1.015 RESID 20 (L): N 117.938 117.938 118.263 -0.325 RESID 20 (L): HA 4.258 4.258 4.011 0.247 RESID 20 (L): CA 56.261 56.261 57.973 -1.712 RESID 20 (L): CB 41.894 41.894 40.753 1.141 RESID 20 (L): H 7.188 7.188 7.777 -0.589 RESID 21 (Q): N 118.367 118.367 118.197 0.170 RESID 21 (Q): HA 3.831 3.831 3.935 -0.104 RESID 21 (Q): CA 60.100 60.100 58.613 1.487 RESID 21 (Q): CB 27.745 27.745 27.658 0.087 RESID 21 (Q): H 7.805 7.805 8.638 -0.833 RESID 22 (K): N 116.715 116.715 120.064 -3.349 RESID 22 (K): HA 3.962 3.962 3.983 -0.021 RESID 22 (K): CA 59.816 59.816 59.349 0.467 RESID 22 (K): CB 32.520 32.520 32.042 0.478 RESID 22 (K): H 8.143 8.143 7.660 0.483 RESID 23 (V): N 118.397 118.397 119.560 -1.163 RESID 23 (V): HA 3.591 3.591 3.533 0.058 RESID 23 (V): CA 66.313 66.313 66.122 0.191 RESID 23 (V): CB 31.529 31.529 31.201 0.328 RESID 23 (V): H 7.715 7.715 7.527 0.188 RESID 24 (A): N 121.929 121.929 121.871 0.058 RESID 24 (A): HA 4.024 4.024 3.433 0.591 RESID 24 (A): CA 55.444 55.444 55.351 0.093 RESID 24 (A): CB 18.086 18.086 18.370 -0.284 RESID 24 (A): H 8.307 8.307 7.509 0.798 RESID 25 (R): N 114.491 114.491 118.401 -3.910 RESID 25 (R): HA 4.114 4.114 4.271 -0.157 RESID 25 (R): CA 60.717 60.717 59.966 0.751 RESID 25 (R): CB 29.257 29.257 30.262 -1.005 RESID 25 (R): H 8.224 8.224 8.300 -0.076 RESID 26 (R): N 119.944 119.944 118.911 1.033 RESID 26 (R): HA 4.223 4.223 3.993 0.230 RESID 26 (R): CA 57.097 57.097 59.349 -2.252 RESID 26 (R): CB 28.888 28.888 30.196 -1.308 RESID 26 (R): H 7.703 7.703 8.119 -0.416 RESID 27 (A): N 122.041 122.041 122.774 -0.733 RESID 27 (A): HA 3.611 3.611 3.904 -0.293 RESID 27 (A): CA 55.249 55.249 55.035 0.214 RESID 27 (A): CB 15.829 15.829 17.748 -1.919 RESID 27 (A): H 8.754 8.754 8.271 0.483 RESID 28 (L): N 117.421 117.421 118.358 -0.937 RESID 28 (L): HA 4.053 4.053 4.316 -0.263 RESID 28 (L): CA 57.757 57.757 58.235 -0.478 RESID 28 (L): CB 40.351 40.351 42.170 -1.819 RESID 28 (L): H 7.657 7.657 8.101 -0.444 RESID 29 (E): N 114.911 114.911 117.960 -3.049 RESID 29 (E): HA 4.023 4.023 4.154 -0.131 RESID 29 (E): CA 58.489 58.489 58.106 0.383 RESID 29 (E): CB 29.540 29.540 30.132 -0.592 RESID 29 (E): H 7.039 7.039 7.507 -0.468 RESID 30 (L): N 117.166 117.166 118.836 -1.670 RESID 30 (L): HA 4.281 4.281 4.014 0.267 RESID 30 (L): CA 55.266 55.266 56.750 -1.484 RESID 30 (L): CB 44.403 44.403 42.362 2.041 RESID 30 (L): H 7.353 7.353 8.202 -0.849 RESID 31 (S): N 116.260 116.260 114.523 1.737 RESID 31 (S): HA 4.557 4.557 4.308 0.249 RESID 31 (S): CA 55.723 55.723 57.511 -1.788 RESID 31 (S): CB 65.560 65.560 64.300 1.260 RESID 31 (S): H 7.742 7.742 7.966 -0.224 RESID 32 (P): HA 4.609 4.609 4.220 0.389 RESID 32 (P): CA 63.483 63.483 63.885 -0.402 RESID 32 (P): CB 31.236 31.236 31.552 -0.316 RESID 33 (Y): N 114.714 114.714 118.128 -3.414 RESID 33 (Y): HA 4.710 4.710 4.720 -0.010 RESID 33 (Y): CA 56.742 56.742 56.787 -0.045 RESID 33 (Y): CB 41.506 41.506 39.710 1.796 RESID 33 (Y): H 7.727 7.727 7.533 0.194 RESID 34 (D): N 125.197 125.197 119.121 6.076 RESID 34 (D): HA 3.524 3.524 4.721 -1.197 RESID 34 (D): CA 52.353 52.353 55.553 -3.200 RESID 34 (D): CB 37.720 37.720 42.183 -4.463 RESID 34 (D): H 8.630 8.630 8.836 -0.206 RESID 35 (F): N 115.803 115.803 114.012 1.791 RESID 35 (F): HA 5.131 5.131 5.559 -0.428 RESID 35 (F): CA 55.839 55.839 56.477 -0.638 RESID 35 (F): CB 40.751 40.751 43.279 -2.528 RESID 35 (F): H 7.250 7.250 8.188 -0.938 RESID 36 (T): N 113.338 113.338 117.230 -3.892 RESID 36 (T): HA 4.769 4.769 4.483 0.286 RESID 36 (T): CA 58.833 58.833 60.255 -1.422 RESID 36 (T): CB 71.387 71.387 69.733 1.654 RESID 36 (T): H 9.026 9.026 8.790 0.236 RESID 37 (I): N 124.219 124.219 127.752 -3.533 RESID 37 (I): HA 4.676 4.676 4.538 0.138 RESID 37 (I): CA 58.395 58.395 61.087 -2.692 RESID 37 (I): CB 34.649 34.649 38.476 -3.827 RESID 37 (I): H 8.476 8.476 9.021 -0.545 RESID 38 (V): N 124.271 124.271 126.032 -1.761 RESID 38 (V): HA 3.981 3.981 4.207 -0.226 RESID 38 (V): CA 63.144 63.144 63.555 -0.411 RESID 38 (V): CB 32.658 32.658 32.934 -0.276 RESID 38 (V): H 8.640 8.640 8.604 0.036 RESID 39 (Q): N 115.210 115.210 116.885 -1.675 RESID 39 (Q): HA 4.378 4.378 4.804 -0.426 RESID 39 (Q): CA 56.197 56.197 54.739 1.458 RESID 39 (Q): CB 33.463 33.463 32.188 1.275 RESID 39 (Q): H 7.305 7.305 7.666 -0.361 RESID 40 (G): N 116.022 116.022 108.983 7.039 RESID 40 (G): CA 45.347 45.347 45.783 -0.436 RESID 40 (G): H 8.851 8.851 8.579 0.272 RESID 41 (I): N 132.358 132.358 120.732 11.626 RESID 41 (I): HA 4.715 4.715 4.589 0.126 RESID 41 (I): CA 61.575 61.575 58.932 2.643 RESID 41 (I): CB 38.774 38.774 41.648 -2.874 RESID 41 (I): H 8.776 8.776 7.864 0.912 RESID 42 (R): N 123.358 123.358 125.315 -1.957 RESID 42 (R): HA 4.725 4.725 4.602 0.123 RESID 42 (R): CA 54.576 54.576 55.887 -1.311 RESID 42 (R): CB 33.425 33.425 31.692 1.733 RESID 42 (R): H 7.154 7.154 8.407 -1.253 RESID 43 (T): N 115.494 115.494 116.949 -1.455 RESID 43 (T): HA 4.539 4.539 4.706 -0.167 RESID 43 (T): CA 61.022 61.022 60.491 0.531 RESID 43 (T): CB 70.577 70.577 69.978 0.599 RESID 43 (T): H 8.519 8.519 8.302 0.217 RESID 44 (V): N 121.526 121.526 116.619 4.907 RESID 44 (V): HA 3.956 3.956 4.187 -0.231 RESID 44 (V): CA 63.977 63.977 63.720 0.257 RESID 44 (V): CB 32.313 32.313 31.368 0.945 RESID 44 (V): H 8.516 8.516 8.316 0.200 RESID 45 (A): N 125.457 125.457 121.723 3.734 RESID 45 (A): HA 4.260 4.260 4.505 -0.245 RESID 45 (A): CA 53.278 53.278 53.349 -0.071 RESID 45 (A): CB 18.641 18.641 19.106 -0.465 RESID 45 (A): H 8.311 8.311 7.843 0.468 RESID 46 (Q): N 118.271 118.271 120.086 -1.815 RESID 46 (Q): HA 4.232 4.232 4.105 0.127 RESID 46 (Q): CA 56.717 56.717 58.669 -1.952 RESID 46 (Q): CB 28.901 28.901 28.399 0.502 RESID 46 (Q): H 8.109 8.109 8.443 -0.334 RESID 47 (S): N 116.127 116.127 115.086 1.041 RESID 47 (S): HA 4.361 4.361 4.120 0.241 RESID 47 (S): CA 59.082 59.082 61.662 -2.580 RESID 47 (S): CB 64.009 64.009 62.480 1.529 RESID 47 (S): H 8.199 8.199 7.969 0.230 RESID 48 (A): N 124.628 124.628 124.269 0.359 RESID 48 (A): HA 4.253 4.253 4.136 0.117 RESID 48 (A): CA 53.325 53.325 54.500 -1.175 RESID 48 (A): CB 18.552 18.552 18.430 0.122 RESID 48 (A): H 8.315 8.315 8.293 0.022 RESID 49 (Q): N 119.160 119.160 118.738 0.422 RESID 49 (Q): HA 4.232 4.232 4.109 0.123 RESID 49 (Q): CA 56.850 56.850 57.690 -0.840 RESID 49 (Q): CB 28.992 28.992 28.463 0.529 RESID 49 (Q): H 8.153 8.153 7.844 0.309 RESID 50 (N): N 119.112 119.112 119.722 -0.610 RESID 50 (N): HA 4.660 4.660 4.417 0.243 RESID 50 (N): CA 53.572 53.572 56.741 -3.169 RESID 50 (N): CB 38.376 38.376 38.563 -0.187 RESID 50 (N): H 8.205 8.205 8.107 0.098 RESID 51 (I): N 120.639 120.639 117.005 3.634 RESID 51 (I): HA 4.095 4.095 3.842 0.253 RESID 51 (I): CA 61.954 61.954 63.460 -1.506 RESID 51 (I): CB 38.414 38.414 36.813 1.601 RESID 51 (I): H 7.939 7.939 7.375 0.564 RESID 52 (A): N 126.459 126.459 121.447 5.012 RESID 52 (A): HA 4.246 4.246 3.912 0.334 RESID 52 (A): CA 53.189 53.189 54.466 -1.277 RESID 52 (A): CB 18.453 18.453 18.351 0.102 RESID 52 (A): H 8.251 8.251 8.099 0.152 RESID 53 (N): N 116.801 116.801 116.746 0.055 RESID 53 (N): HA 4.648 4.648 4.451 0.197 RESID 53 (N): CA 53.425 53.425 55.356 -1.931 RESID 53 (N): CB 38.600 38.600 38.934 -0.334 RESID 53 (N): H 8.230 8.230 8.069 0.161 RESID 54 (G): N 108.549 108.549 105.930 2.619 RESID 54 (G): CA 45.746 45.746 45.187 0.559 RESID 54 (G): H 8.191 8.191 7.593 0.598 RESID 55 (T): N 112.528 112.528 116.681 -4.153 RESID 55 (T): HA 4.282 4.282 4.164 0.118 RESID 55 (T): CA 62.118 62.118 61.341 0.777 RESID 55 (T): CB 69.796 69.796 69.180 0.616 RESID 55 (T): H 8.003 8.003 7.895 0.108 RESID 56 (S): N 116.986 116.986 121.832 -4.846 RESID 56 (S): HA 4.362 4.362 4.426 -0.064 RESID 56 (S): CA 58.454 58.454 60.048 -1.594 RESID 56 (S): CB 63.762 63.762 63.276 0.486 RESID 56 (S): H 8.043 8.043 8.654 -0.611 RESID 57 (F): N 121.981 121.981 120.845 1.136 RESID 57 (F): HA 4.579 4.579 4.355 0.224 RESID 57 (F): CA 57.929 57.929 59.852 -1.923 RESID 57 (F): CB 39.068 39.068 38.505 0.563 RESID 57 (F): H 8.120 8.120 8.055 0.065 RESID 58 (L): N 121.621 121.621 120.556 1.065 RESID 58 (L): HA 4.174 4.174 4.385 -0.211 RESID 58 (L): CA 55.350 55.350 53.676 1.674 RESID 58 (L): CB 42.340 42.340 40.972 1.368 RESID 58 (L): H 7.806 7.806 6.480 1.326 RESID 59 (K): N 120.388 120.388 118.955 1.433 RESID 59 (K): HA 4.230 4.230 4.044 0.186 RESID 59 (K): CA 55.823 55.823 56.388 -0.565 RESID 59 (K): CB 32.616 32.616 32.735 -0.119 RESID 59 (K): H 8.068 8.068 7.316 0.752 RESID 60 (D): N 121.094 121.094 119.864 1.230 RESID 60 (D): HA 4.828 4.828 4.581 0.247 RESID 60 (D): CA 53.698 53.698 54.206 -0.507 RESID 60 (D): CB 41.652 41.652 40.444 1.208 RESID 60 (D): H 7.959 7.959 8.721 -0.762 RESID 61 (P): HA 4.388 4.388 4.443 -0.055 RESID 61 (P): CA 63.263 63.263 63.023 0.240 RESID 61 (P): CB 31.697 31.697 32.597 -0.900 RESID 62 (S): N 115.353 115.353 116.877 -1.524 RESID 62 (S): HA 4.365 4.365 4.645 -0.280 RESID 62 (S): CA 59.258 59.258 56.962 2.296 RESID 62 (S): CB 63.634 63.634 63.322 0.312 RESID 62 (S): H 8.420 8.420 8.511 -0.091 RESID 63 (K): N 122.360 122.360 121.601 0.759 RESID 63 (K): HA 4.266 4.266 4.390 -0.124 RESID 63 (K): CA 56.628 56.628 57.507 -0.879 RESID 63 (K): CB 29.327 29.327 32.673 -3.346 RESID 63 (K): H 8.405 8.405 8.409 -0.004 RESID 65 (K): N 125.418 125.418 119.956 5.462 RESID 65 (K): HA 4.146 4.146 4.338 -0.192 RESID 65 (K): CA 63.350 63.350 58.003 5.347 RESID 65 (K): CB 31.891 31.891 32.595 -0.704 RESID 65 (K): H 8.369 8.369 8.868 -0.499 RESID 66 (H): N 121.236 121.236 120.239 0.997 RESID 66 (H): HA 4.545 4.545 4.374 0.171 RESID 66 (H): CA 59.256 59.256 59.358 -0.103 RESID 66 (H): CB 28.619 28.619 29.471 -0.852 RESID 66 (H): H 8.758 8.758 8.321 0.437 RESID 67 (I): N 120.137 120.137 119.975 0.162 RESID 67 (I): HA 4.372 4.372 3.950 0.422 RESID 67 (I): CA 63.961 63.961 63.954 0.007 RESID 67 (I): CB 37.935 37.935 36.461 1.474 RESID 67 (I): H 7.849 7.849 8.155 -0.306 RESID 68 (T): N 104.067 104.067 107.523 -3.456 RESID 68 (T): HA 4.397 4.397 4.532 -0.135 RESID 68 (T): CA 61.343 61.343 61.266 0.077 RESID 68 (T): CB 68.473 68.473 70.291 -1.818 RESID 68 (T): H 7.168 7.168 7.845 -0.677 RESID 69 (G): N 107.308 107.308 110.637 -3.329 RESID 69 (G): CA 46.665 46.665 46.233 0.432 RESID 69 (G): H 7.169 7.169 7.725 -0.556 RESID 70 (D): N 114.629 114.629 119.482 -4.853 RESID 70 (D): HA 4.734 4.734 4.675 0.059 RESID 70 (D): CA 54.627 54.627 54.297 0.330 RESID 70 (D): CB 44.451 44.451 40.450 4.001 RESID 70 (D): H 7.644 7.644 7.662 -0.018 RESID 71 (A): N 118.917 118.917 117.424 1.493 RESID 71 (A): HA 5.062 5.062 4.691 0.371 RESID 71 (A): CA 51.498 51.498 51.120 0.378 RESID 71 (A): CB 21.994 21.994 21.486 0.508 RESID 71 (A): H 7.529 7.529 7.185 0.344 RESID 72 (I): N 110.818 110.818 112.558 -1.740 RESID 72 (I): HA 5.249 5.249 4.563 0.686 RESID 72 (I): CA 58.821 58.821 60.287 -1.466 RESID 72 (I): CB 43.709 43.709 42.000 1.709 RESID 72 (I): H 8.449 8.449 8.470 -0.021 RESID 73 (D): N 117.790 117.790 122.217 -4.427 RESID 73 (D): HA 6.094 6.094 5.433 0.661 RESID 73 (D): CA 52.090 52.090 53.142 -1.052 RESID 73 (D): CB 42.655 42.655 44.426 -1.771 RESID 73 (D): H 8.442 8.442 8.929 -0.487 RESID 74 (F): N 122.479 122.479 121.714 0.765 RESID 74 (F): HA 6.173 6.173 5.631 0.542 RESID 74 (F): CA 54.775 54.775 56.373 -1.598 RESID 74 (F): CB 44.115 44.115 43.438 0.677 RESID 74 (F): H 9.463 9.463 7.711 1.752 RESID 75 (A): N 118.862 118.862 120.773 -1.911 RESID 75 (A): HA 4.453 4.453 4.404 0.049 RESID 75 (A): CA 50.134 50.134 49.009 1.125 RESID 75 (A): CB 21.020 21.020 21.851 -0.831 RESID 75 (A): H 8.575 8.575 9.185 -0.610 RESID 76 (P): HA 4.466 4.466 4.794 -0.328 RESID 76 (P): CA 62.353 62.353 62.984 -0.631 RESID 76 (P): CB 32.135 32.135 31.386 0.749 RESID 77 (Y): N 126.211 126.211 126.108 0.103 RESID 77 (Y): HA 4.835 4.835 4.479 0.356 RESID 77 (Y): CA 56.830 56.830 58.551 -1.721 RESID 77 (Y): CB 40.384 40.384 40.999 -0.615 RESID 77 (Y): H 8.357 8.357 8.718 -0.361 RESID 78 (I): N 124.613 124.613 123.139 1.474 RESID 78 (I): HA 4.210 4.210 4.326 -0.116 RESID 78 (I): CA 59.941 59.941 60.867 -0.926 RESID 78 (I): CB 40.652 40.652 41.971 -1.319 RESID 78 (I): H 8.334 8.334 8.634 -0.300 RESID 79 (N): N 126.361 126.361 126.285 0.076 RESID 79 (N): HA 4.339 4.339 4.383 -0.044 RESID 79 (N): CA 53.937 53.937 53.806 0.131 RESID 79 (N): CB 36.887 36.887 37.790 -0.903 RESID 79 (N): H 9.444 9.444 9.230 0.214 RESID 80 (G): N 102.068 102.068 102.980 -0.912 RESID 80 (G): CA 45.663 45.663 45.626 0.037 RESID 80 (G): H 8.240 8.240 8.928 -0.688 RESID 81 (K): N 117.260 117.260 117.586 -0.326 RESID 81 (K): HA 4.534 4.534 4.228 0.306 RESID 81 (K): CA 54.226 54.226 54.452 -0.226 RESID 81 (K): CB 35.655 35.655 36.157 -0.502 RESID 81 (K): H 7.046 7.046 7.497 -0.451 RESID 82 (I): N 122.347 122.347 121.690 0.657 RESID 82 (I): HA 4.091 4.091 3.434 0.657 RESID 82 (I): CA 62.621 62.621 62.120 0.501 RESID 82 (I): CB 37.833 37.833 37.856 -0.023 RESID 82 (I): H 8.418 8.418 8.167 0.251 RESID 83 (D): N 128.498 128.498 126.799 1.699 RESID 83 (D): HA 4.808 4.808 4.735 0.073 RESID 83 (D): CA 51.619 51.619 53.003 -1.384 RESID 83 (D): CB 41.079 41.079 40.120 0.959 RESID 83 (D): H 8.028 8.028 8.261 -0.233 RESID 84 (W): N 121.807 121.807 122.691 -0.884 RESID 84 (W): HA 4.574 4.574 4.408 0.166 RESID 84 (W): CA 58.456 58.456 58.828 -0.372 RESID 84 (W): CB 30.177 30.177 30.309 -0.132 RESID 84 (W): H 8.081 8.081 8.133 -0.052 RESID 85 (N): N 113.227 113.227 116.133 -2.906 RESID 85 (N): HA 4.975 4.975 4.661 0.314 RESID 85 (N): CA 53.430 53.430 54.188 -0.758 RESID 85 (N): CB 40.162 40.162 39.006 1.156 RESID 85 (N): H 8.386 8.386 8.207 0.179 RESID 86 (D): N 118.821 118.821 121.667 -2.846 RESID 86 (D): HA 4.813 4.813 4.703 0.110 RESID 86 (D): CA 52.255 52.255 54.048 -1.793 RESID 86 (D): CB 37.613 37.613 39.766 -2.153 RESID 86 (D): H 7.405 7.405 8.390 -0.985 RESID 87 (L): N 127.177 127.177 121.246 5.931 RESID 87 (L): HA 4.055 4.055 4.434 -0.379 RESID 87 (L): CA 58.321 58.321 57.450 0.870 RESID 87 (L): CB 40.887 40.887 41.985 -1.098 RESID 87 (L): H 8.274 8.274 7.894 0.380 RESID 88 (E): N 114.132 114.132 121.177 -7.045 RESID 88 (E): HA 3.938 3.938 3.807 0.131 RESID 88 (E): CA 59.437 59.437 59.388 0.049 RESID 88 (E): CB 27.987 27.987 29.167 -1.180 RESID 88 (E): H 8.257 8.257 8.224 0.033 RESID 89 (A): N 122.075 122.075 120.140 1.935 RESID 89 (A): HA 3.799 3.799 4.415 -0.616 RESID 89 (A): CA 54.703 54.703 54.403 0.300 RESID 89 (A): CB 17.635 17.635 18.608 -0.973 RESID 89 (A): H 7.418 7.418 7.790 -0.372 RESID 90 (F): N 116.551 116.551 121.358 -4.807 RESID 90 (F): HA 4.025 4.025 4.283 -0.258 RESID 90 (F): CA 64.150 64.150 60.503 3.647 RESID 90 (F): CB 38.965 38.965 38.895 0.070 RESID 90 (F): H 7.777 7.777 7.611 0.166 RESID 91 (W): N 119.390 119.390 118.857 0.533 RESID 91 (W): HA 4.578 4.578 3.910 0.668 RESID 91 (W): CA 59.217 59.217 61.373 -2.156 RESID 91 (W): CB 29.802 29.802 28.288 1.514 RESID 91 (W): H 7.821 7.821 8.530 -0.709 RESID 92 (A): N 121.275 121.275 120.408 0.867 RESID 92 (A): HA 4.124 4.124 4.262 -0.138 RESID 92 (A): CA 55.229 55.229 54.678 0.550 RESID 92 (A): CB 18.870 18.870 18.409 0.461 RESID 92 (A): H 8.242 8.242 7.780 0.462 RESID 93 (V): N 120.454 120.454 118.709 1.745 RESID 93 (V): HA 3.600 3.600 3.866 -0.266 RESID 93 (V): CA 66.424 66.424 65.806 0.618 RESID 93 (V): CB 30.676 30.676 32.002 -1.327 RESID 93 (V): H 8.259 8.259 7.771 0.488 RESID 94 (K): N 122.098 122.098 120.516 1.582 RESID 94 (K): HA 3.690 3.690 3.806 -0.116 RESID 94 (K): CA 60.959 60.959 59.474 1.485 RESID 94 (K): CB 31.484 31.484 31.382 0.102 RESID 94 (K): H 8.382 8.382 8.301 0.081 RESID 95 (K): N 118.030 118.030 118.125 -0.095 RESID 95 (K): HA 3.958 3.958 4.128 -0.170 RESID 95 (K): CA 59.212 59.212 58.901 0.311 RESID 95 (K): CB 31.219 31.219 32.081 -0.862 RESID 95 (K): H 7.957 7.957 7.447 0.510 RESID 96 (A): N 124.359 124.359 120.921 3.438 RESID 96 (A): HA 4.229 4.229 4.140 0.089 RESID 96 (A): CA 55.422 55.422 54.737 0.685 RESID 96 (A): CB 17.148 17.148 18.095 -0.947 RESID 96 (A): H 7.668 7.668 7.726 -0.058 RESID 97 (F): N 117.446 117.446 119.245 -1.799 RESID 97 (F): HA 3.883 3.883 4.074 -0.191 RESID 97 (F): CA 63.187 63.187 62.340 0.847 RESID 97 (F): CB 40.401 40.401 39.297 1.104 RESID 97 (F): H 8.369 8.369 8.076 0.293 RESID 98 (E): N 119.148 119.148 118.205 0.943 RESID 98 (E): HA 4.140 4.140 3.997 0.143 RESID 98 (E): CA 59.610 59.610 58.639 0.971 RESID 98 (E): CB 29.444 29.444 29.117 0.327 RESID 98 (E): H 8.821 8.821 8.093 0.728 RESID 99 (Q): N 120.727 120.727 118.619 2.108 RESID 99 (Q): HA 4.061 4.061 4.155 -0.094 RESID 99 (Q): CA 59.130 59.130 57.897 1.233 RESID 99 (Q): CB 27.524 27.524 28.538 -1.014 RESID 99 (Q): H 8.436 8.436 7.954 0.482 RESID 100 (A): N 122.603 122.603 122.482 0.121 RESID 100 (A): HA 3.886 3.886 4.058 -0.172 RESID 100 (A): CA 55.399 55.399 54.895 0.504 RESID 100 (A): CB 19.472 19.472 18.220 1.252 RESID 100 (A): H 8.433 8.433 8.402 0.031 RESID 101 (G): N 104.253 104.253 105.073 -0.820 RESID 101 (G): CA 47.843 47.843 46.588 1.255 RESID 101 (G): H 9.035 9.035 7.903 1.132 RESID 102 (K): N 121.912 121.912 120.779 1.133 RESID 102 (K): HA 4.116 4.116 4.047 0.069 RESID 102 (K): CA 59.314 59.314 59.376 -0.062 RESID 102 (K): CB 32.179 32.179 32.423 -0.244 RESID 102 (K): H 7.928 7.928 7.243 0.685 RESID 103 (E): N 119.382 119.382 118.940 0.442 RESID 103 (E): HA 3.989 3.989 4.107 -0.118 RESID 103 (E): CA 59.093 59.093 58.673 0.420 RESID 103 (E): CB 30.127 30.127 29.400 0.727 RESID 103 (E): H 8.406 8.406 7.704 0.702 RESID 104 (L): N 115.551 115.551 117.791 -2.240 RESID 104 (L): HA 4.360 4.360 4.205 0.155 RESID 104 (L): CA 55.185 55.185 55.345 -0.160 RESID 104 (L): CB 43.105 43.105 42.056 1.049 RESID 104 (L): H 7.999 7.999 8.253 -0.254 RESID 105 (G): N 110.561 110.561 104.904 5.657 RESID 105 (G): CA 46.480 46.480 45.207 1.273 RESID 105 (G): H 7.898 7.898 7.399 0.499 RESID 106 (I): N 121.745 121.745 121.105 0.640 RESID 106 (I): HA 4.227 4.227 3.998 0.229 RESID 106 (I): CA 59.717 59.717 61.206 -1.489 RESID 106 (I): CB 41.096 41.096 38.988 2.108 RESID 106 (I): H 8.428 8.428 7.695 0.733 RESID 107 (K): N 127.736 127.736 127.115 0.621 RESID 107 (K): HA 4.275 4.275 4.196 0.079 RESID 107 (K): CA 57.224 57.224 56.864 0.360 RESID 107 (K): CB 32.752 32.752 32.609 0.143 RESID 107 (K): H 8.489 8.489 8.451 0.038 RESID 108 (L): N 122.881 122.881 122.434 0.447 RESID 108 (L): HA 5.235 5.235 4.575 0.660 RESID 108 (L): CA 53.287 53.287 54.792 -1.505 RESID 108 (L): CB 47.016 47.016 44.233 2.783 RESID 108 (L): H 8.049 8.049 8.155 -0.106 RESID 109 (R): N 120.726 120.726 123.838 -3.112 RESID 109 (R): HA 4.438 4.438 4.112 0.326 RESID 109 (R): CA 55.193 55.193 55.520 -0.327 RESID 109 (R): CB 33.519 33.519 34.326 -0.807 RESID 109 (R): H 8.736 8.736 7.835 0.901 RESID 110 (F): N 121.516 121.516 123.633 -2.117 RESID 110 (F): HA 5.303 5.303 4.969 0.334 RESID 110 (F): CA 56.644 56.644 56.932 -0.288 RESID 110 (F): CB 40.602 40.602 38.455 2.147 RESID 110 (F): H 8.707 8.707 8.259 0.448 RESID 111 (G): N 108.992 108.992 110.994 -2.002 RESID 111 (G): CA 45.604 45.604 45.192 0.412 RESID 111 (G): H 7.819 7.819 7.984 -0.165 RESID 112 (A): N 111.448 111.448 124.768 -13.320 RESID 112 (A): HA 3.858 3.858 4.982 -1.124 RESID 112 (A): CA 52.083 52.083 51.744 0.339 RESID 112 (A): CB 18.655 18.655 19.621 -0.966 RESID 112 (A): H 7.945 7.945 8.585 -0.640 RESID 113 (D): N 106.770 106.770 119.950 -13.180 RESID 113 (D): HA 5.157 5.157 4.420 0.737 RESID 113 (D): CA 52.285 52.285 57.230 -4.946 RESID 113 (D): CB 41.465 41.465 40.821 0.644 RESID 113 (D): H 7.000 7.000 8.646 -1.646 RESID 114 (W): N 119.829 119.829 120.561 -0.732 RESID 114 (W): HA 4.184 4.184 4.318 -0.134 RESID 114 (W): CA 61.455 61.455 61.297 0.158 RESID 114 (W): CB 26.427 26.427 29.545 -3.118 RESID 114 (W): H 7.589 7.589 8.440 -0.851 RESID 115 (N): N 117.900 117.900 116.385 1.515 RESID 115 (N): HA 4.548 4.548 4.487 0.061 RESID 115 (N): CA 55.955 55.955 55.260 0.696 RESID 115 (N): CB 36.818 36.818 38.087 -1.269 RESID 115 (N): H 9.503 9.503 8.580 0.923 RESID 116 (A): N 123.758 123.758 123.418 0.340 RESID 116 (A): HA 4.181 4.181 4.389 -0.208 RESID 116 (A): CA 53.111 53.111 54.645 -1.534 RESID 116 (A): CB 16.596 16.596 18.047 -1.450 RESID 116 (A): H 8.079 8.079 8.389 -0.310 RESID 117 (S): N 116.009 116.009 113.110 2.899 RESID 117 (S): HA 4.417 4.417 4.165 0.252 RESID 117 (S): CA 59.433 59.433 60.243 -0.810 RESID 117 (S): CB 65.026 65.026 63.197 1.829 RESID 117 (S): H 9.460 9.460 7.611 1.849 RESID 118 (G): N 115.031 115.031 106.298 8.733 RESID 118 (G): CA 45.197 45.197 45.105 0.092 RESID 118 (G): H 10.733 10.733 7.761 2.972 RESID 119 (D): N 116.435 116.435 120.395 -3.960 RESID 119 (D): HA 4.590 4.590 4.558 0.032 RESID 119 (D): CA 53.181 53.181 54.493 -1.312 RESID 119 (D): CB 43.864 43.864 43.109 0.755 RESID 119 (D): H 7.770 7.770 8.254 -0.484 RESID 120 (Y): N 120.253 120.253 121.606 -1.353 RESID 120 (Y): HA 6.088 6.088 4.930 1.158 RESID 120 (Y): CA 56.003 56.003 56.328 -0.325 RESID 120 (Y): CB 40.371 40.371 38.412 1.959 RESID 120 (Y): H 6.801 6.801 7.730 -0.929 RESID 121 (H): HA 4.537 4.537 4.691 -0.154 RESID 121 (H): CA 59.002 59.002 55.300 3.702 RESID 121 (H): CB 27.950 27.950 29.999 -2.049 RESID 122 (D): N 111.622 111.622 118.776 -7.154 RESID 122 (D): HA 4.815 4.815 4.522 0.293 RESID 122 (D): CA 51.612 51.612 55.298 -3.686 RESID 122 (D): CB 36.980 36.980 40.517 -3.537 RESID 122 (D): H 8.154 8.154 8.391 -0.237 RESID 124 (I): N 119.763 119.763 113.719 6.044 RESID 124 (I): HA 3.843 3.843 3.789 0.054 RESID 124 (I): CA 64.714 64.714 63.887 0.827 RESID 124 (I): CB 36.859 36.859 37.413 -0.554 RESID 124 (I): H 7.639 7.639 8.454 -0.815 RESID 125 (K): N 121.010 121.010 118.648 2.362 RESID 125 (K): HA 4.109 4.109 4.117 -0.008 RESID 125 (K): CA 59.241 59.241 58.813 0.428 RESID 125 (K): CB 31.985 31.985 32.147 -0.162 RESID 125 (K): H 7.739 7.739 7.970 -0.231 RESID 126 (R): N 115.276 115.276 118.852 -3.576 RESID 126 (R): HA 4.338 4.338 4.381 -0.043 RESID 126 (R): CA 57.189 57.189 55.716 1.473 RESID 126 (R): CB 31.015 31.015 31.060 -0.045 RESID 126 (R): H 7.904 7.904 7.955 -0.051 RESID 127 (G): N 107.767 107.767 109.021 -1.254 RESID 127 (G): CA 45.822 45.822 45.570 0.252 RESID 127 (G): H 7.912 7.912 7.890 0.022 RESID 128 (T): N 107.570 107.570 113.046 -5.476 RESID 128 (T): HA 4.252 4.252 4.735 -0.483 RESID 128 (T): CA 60.620 60.620 59.751 0.869 RESID 128 (T): CB 69.224 69.224 71.170 -1.946 RESID 128 (T): H 8.121 8.121 7.380 0.741 RESID 129 (Y): N 123.143 123.143 125.309 -2.166 RESID 129 (Y): HA 4.173 4.173 4.646 -0.473 RESID 129 (Y): CA 61.448 61.448 56.363 5.085 RESID 129 (Y): CB 38.796 38.796 38.416 0.380 RESID 129 (Y): H 7.209 7.209 8.820 -1.611 RESID 130 (D): N 117.930 117.930 121.947 -4.017 RESID 130 (D): HA 4.641 4.641 3.824 0.817 RESID 130 (D): CA 53.440 53.440 56.041 -2.601 RESID 130 (D): CB 43.221 43.221 40.686 2.535 RESID 130 (D): H 8.216 8.216 8.119 0.097 RESID 132 (G): N 107.481 107.481 108.330 -0.849 RESID 132 (G): CA 44.013 44.013 45.507 -1.494 RESID 132 (G): H 8.304 8.304 7.194 1.109 RESID 133 (H): N 117.609 117.609 123.468 -5.859 RESID 133 (H): HA 5.430 5.430 5.233 0.197 RESID 133 (H): CA 57.155 57.155 55.253 1.902 RESID 133 (H): CB 31.667 31.667 33.959 -2.292 RESID 133 (H): H 6.942 6.942 7.421 -0.479 RESID 134 (V): N 133.201 133.201 118.115 15.086 RESID 134 (V): HA 4.254 4.254 4.732 -0.478 RESID 134 (V): CA 61.676 61.676 60.437 1.239 RESID 134 (V): CB 34.775 34.775 34.850 -0.075 RESID 134 (V): H 9.127 9.127 8.606 0.521 RESID 135 (E): N 119.904 119.904 124.427 -4.523 RESID 135 (E): HA 5.458 5.458 4.711 0.747 RESID 135 (E): CA 52.126 52.126 53.574 -1.448 RESID 135 (E): CB 34.550 34.550 33.425 1.125 RESID 135 (E): H 8.501 8.501 7.872 0.629 RESID 136 (L): N 119.357 119.357 120.963 -1.606 RESID 136 (L): HA 4.432 4.432 4.325 0.107 RESID 136 (L): CA 54.772 54.772 55.734 -0.962 RESID 136 (L): CB 42.524 42.524 42.253 0.271 RESID 136 (L): H 8.280 8.280 7.884 0.396 N HA C CA CB H RESID 4 (K): -2.478 0.452 ----- 1.025 0.694 1.423 RESID 5 (F): 4.287 0.477 ----- 1.424 0.902 0.901 RESID 6 (G): -1.229 ----- ----- -0.293 ----- 0.623 RESID 7 (K): -0.753 0.036 ----- 0.641 -0.011 -0.030 RESID 8 (N): 2.815 -0.069 ----- 1.141 -0.581 0.871 RESID 9 (S): 0.735 -0.116 ----- 0.845 0.180 0.066 RESID 10 (E): 1.268 0.031 ----- -0.310 -0.495 -0.367 RESID 11 (K): 0.553 -0.064 ----- 0.909 -0.403 0.365 RESID 12 (Q): -4.560 0.062 ----- -1.537 -0.222 -0.413 RESID 13 (L): 3.251 -0.335 ----- 0.889 2.118 0.537 RESID 14 (A): -4.031 -0.396 ----- -0.369 -0.869 -0.094 RESID 15 (T): -6.285 -0.015 ----- 1.284 0.205 -0.113 RESID 16 (V): -10.191 1.049 ----- -3.053 0.396 -0.184 RESID 17 (K): -7.844 -0.113 ----- -2.743 0.953 0.466 RESID 18 (P): ----- -0.330 ----- 2.842 -0.169 ----- RESID 19 (E): -0.468 -0.400 ----- 4.558 0.046 1.015 RESID 20 (L): -0.325 0.247 ----- -1.712 1.141 -0.589 RESID 21 (Q): 0.170 -0.104 ----- 1.487 0.087 -0.833 RESID 22 (K): -3.349 -0.021 ----- 0.467 0.478 0.483 RESID 23 (V): -1.163 0.058 ----- 0.191 0.328 0.188 RESID 24 (A): 0.058 0.591 ----- 0.093 -0.284 0.798 RESID 25 (R): -3.910 -0.157 ----- 0.751 -1.005 -0.076 RESID 26 (R): 1.033 0.230 ----- -2.252 -1.308 -0.416 RESID 27 (A): -0.733 -0.293 ----- 0.214 -1.919 0.483 RESID 28 (L): -0.937 -0.263 ----- -0.478 -1.819 -0.444 RESID 29 (E): -3.049 -0.131 ----- 0.383 -0.592 -0.468 RESID 30 (L): -1.670 0.267 ----- -1.484 2.041 -0.849 RESID 31 (S): 1.737 0.249 ----- -1.788 1.260 -0.224 RESID 32 (P): ----- 0.389 ----- -0.402 -0.316 ----- RESID 33 (Y): -3.414 -0.010 ----- -0.045 1.796 0.194 RESID 34 (D): 6.076 -1.197 ----- -3.200 -4.463 -0.206 RESID 35 (F): 1.791 -0.428 ----- -0.638 -2.528 -0.938 RESID 36 (T): -3.892 0.286 ----- -1.422 1.654 0.236 RESID 37 (I): -3.533 0.138 ----- -2.692 -3.827 -0.545 RESID 38 (V): -1.761 -0.226 ----- -0.411 -0.276 0.036 RESID 39 (Q): -1.675 -0.426 ----- 1.458 1.275 -0.361 RESID 40 (G): 7.039 ----- ----- -0.436 ----- 0.272 RESID 41 (I): 11.626 0.126 ----- 2.643 -2.874 0.912 RESID 42 (R): -1.957 0.123 ----- -1.311 1.733 -1.253 RESID 43 (T): -1.455 -0.167 ----- 0.531 0.599 0.217 RESID 44 (V): 4.907 -0.231 ----- 0.257 0.945 0.200 RESID 45 (A): 3.734 -0.245 ----- -0.071 -0.465 0.468 RESID 46 (Q): -1.815 0.127 ----- -1.952 0.502 -0.334 RESID 47 (S): 1.041 0.241 ----- -2.580 1.529 0.230 RESID 48 (A): 0.359 0.117 ----- -1.175 0.122 0.022 RESID 49 (Q): 0.422 0.123 ----- -0.840 0.529 0.309 RESID 50 (N): -0.610 0.243 ----- -3.169 -0.187 0.098 RESID 51 (I): 3.634 0.253 ----- -1.506 1.601 0.564 RESID 52 (A): 5.012 0.334 ----- -1.277 0.102 0.152 RESID 53 (N): 0.055 0.197 ----- -1.931 -0.334 0.161 RESID 54 (G): 2.619 ----- ----- 0.559 ----- 0.598 RESID 55 (T): -4.153 0.118 ----- 0.777 0.616 0.108 RESID 56 (S): -4.846 -0.064 ----- -1.594 0.486 -0.611 RESID 57 (F): 1.136 0.224 ----- -1.923 0.563 0.065 RESID 58 (L): 1.065 -0.211 ----- 1.674 1.368 1.326 RESID 59 (K): 1.433 0.186 ----- -0.565 -0.119 0.752 RESID 60 (D): 1.230 0.247 ----- -0.507 1.208 -0.762 RESID 61 (P): ----- -0.055 ----- 0.240 -0.900 ----- RESID 62 (S): -1.524 -0.280 ----- 2.296 0.312 -0.091 RESID 63 (K): 0.759 -0.124 ----- -0.879 -3.346 -0.004 RESID 65 (K): 5.462 -0.192 ----- 5.347 -0.704 -0.499 RESID 66 (H): 0.997 0.171 ----- -0.103 -0.852 0.437 RESID 67 (I): 0.162 0.422 ----- 0.007 1.474 -0.306 RESID 68 (T): -3.456 -0.135 ----- 0.077 -1.818 -0.677 RESID 69 (G): -3.329 ----- ----- 0.432 ----- -0.556 RESID 70 (D): -4.853 0.059 ----- 0.330 4.001 -0.018 RESID 71 (A): 1.493 0.371 ----- 0.378 0.508 0.344 RESID 72 (I): -1.740 0.686 ----- -1.466 1.709 -0.021 RESID 73 (D): -4.427 0.661 ----- -1.052 -1.771 -0.487 RESID 74 (F): 0.765 0.542 ----- -1.598 0.677 1.752 RESID 75 (A): -1.911 0.049 ----- 1.125 -0.831 -0.610 RESID 76 (P): ----- -0.328 ----- -0.631 0.749 ----- RESID 77 (Y): 0.103 0.356 ----- -1.721 -0.615 -0.361 RESID 78 (I): 1.474 -0.116 ----- -0.926 -1.319 -0.300 RESID 79 (N): 0.076 -0.044 ----- 0.131 -0.903 0.214 RESID 80 (G): -0.912 ----- ----- 0.037 ----- -0.688 RESID 81 (K): -0.326 0.306 ----- -0.226 -0.502 -0.451 RESID 82 (I): 0.657 0.657 ----- 0.501 -0.023 0.251 RESID 83 (D): 1.699 0.073 ----- -1.384 0.959 -0.233 RESID 84 (W): -0.884 0.166 ----- -0.372 -0.132 -0.052 RESID 85 (N): -2.906 0.314 ----- -0.758 1.156 0.179 RESID 86 (D): -2.846 0.110 ----- -1.793 -2.153 -0.985 RESID 87 (L): 5.931 -0.379 ----- 0.870 -1.098 0.380 RESID 88 (E): -7.045 0.131 ----- 0.049 -1.180 0.033 RESID 89 (A): 1.935 -0.616 ----- 0.300 -0.973 -0.372 RESID 90 (F): -4.807 -0.258 ----- 3.647 0.070 0.166 RESID 91 (W): 0.533 0.668 ----- -2.156 1.514 -0.709 RESID 92 (A): 0.867 -0.138 ----- 0.550 0.461 0.462 RESID 93 (V): 1.745 -0.266 ----- 0.618 -1.327 0.488 RESID 94 (K): 1.582 -0.116 ----- 1.485 0.102 0.081 RESID 95 (K): -0.095 -0.170 ----- 0.311 -0.862 0.510 RESID 96 (A): 3.438 0.089 ----- 0.685 -0.947 -0.058 RESID 97 (F): -1.799 -0.191 ----- 0.847 1.104 0.293 RESID 98 (E): 0.943 0.143 ----- 0.971 0.327 0.728 RESID 99 (Q): 2.108 -0.094 ----- 1.233 -1.014 0.482 RESID 100 (A): 0.121 -0.172 ----- 0.504 1.252 0.031 RESID 101 (G): -0.820 ----- ----- 1.255 ----- 1.132 RESID 102 (K): 1.133 0.069 ----- -0.062 -0.244 0.685 RESID 103 (E): 0.442 -0.118 ----- 0.420 0.727 0.702 RESID 104 (L): -2.240 0.155 ----- -0.160 1.049 -0.254 RESID 105 (G): 5.657 ----- ----- 1.273 ----- 0.499 RESID 106 (I): 0.640 0.229 ----- -1.489 2.108 0.733 RESID 107 (K): 0.621 0.079 ----- 0.360 0.143 0.038 RESID 108 (L): 0.447 0.660 ----- -1.505 2.783 -0.106 RESID 109 (R): -3.112 0.326 ----- -0.327 -0.807 0.901 RESID 110 (F): -2.117 0.334 ----- -0.288 2.147 0.448 RESID 111 (G): -2.002 ----- ----- 0.412 ----- -0.165 RESID 112 (A): -13.320 -1.124 ----- 0.339 -0.966 -0.640 RESID 113 (D): -13.180 0.737 ----- -4.946 0.644 -1.646 RESID 114 (W): -0.732 -0.134 ----- 0.158 -3.118 -0.851 RESID 115 (N): 1.515 0.061 ----- 0.696 -1.269 0.923 RESID 116 (A): 0.340 -0.208 ----- -1.534 -1.450 -0.310 RESID 117 (S): 2.899 0.252 ----- -0.810 1.829 1.849 RESID 118 (G): 8.733 ----- ----- 0.092 ----- 2.972 RESID 119 (D): -3.960 0.032 ----- -1.312 0.755 -0.484 RESID 120 (Y): -1.353 1.158 ----- -0.325 1.959 -0.929 RESID 121 (H): ----- -0.154 ----- 3.702 -2.049 ----- RESID 122 (D): -7.154 0.293 ----- -3.686 -3.537 -0.237 RESID 124 (I): 6.044 0.054 ----- 0.827 -0.554 -0.815 RESID 125 (K): 2.362 -0.008 ----- 0.428 -0.162 -0.231 RESID 126 (R): -3.576 -0.043 ----- 1.473 -0.045 -0.051 RESID 127 (G): -1.254 ----- ----- 0.252 ----- 0.022 RESID 128 (T): -5.476 -0.483 ----- 0.869 -1.946 0.741 RESID 129 (Y): -2.166 -0.473 ----- 5.085 0.380 -1.611 RESID 130 (D): -4.017 0.817 ----- -2.601 2.535 0.097 RESID 132 (G): -0.849 ----- ----- -1.494 ----- 1.109 RESID 133 (H): -5.859 0.197 ----- 1.902 -2.292 -0.479 RESID 134 (V): 15.086 -0.478 ----- 1.239 -0.075 0.521 RESID 135 (E): -4.523 0.747 ----- -1.448 1.125 0.629 RESID 136 (L): -1.606 0.107 ----- -0.962 0.271 0.396 DATA CS_STAT_INFO N RMS: 3.988 ppm Count: 126 Average Difference: 0.489 +/- 3.973 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 140 Average Difference: -0.069 +/- 0.383 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.622 ppm Count: 131 Average Difference: 0.120 +/- 1.624 ppm DATA CS_STAT_INFO CB RMS: 1.413 ppm Count: 120 Average Difference: 0.034 +/- 1.419 ppm DATA CS_STAT_INFO HN RMS: 0.669 ppm Count: 126 Average Difference: -0.083 +/- 0.666 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (F): N 121.785 121.785 127.227 -5.442 RESID 3 (F): HA 4.792 4.792 4.087 0.705 RESID 3 (F): CA 56.407 56.407 59.186 -2.779 RESID 3 (F): CB 40.111 40.111 39.390 0.721 RESID 3 (F): H 8.534 8.534 8.641 -0.107 RESID 4 (K): N 119.409 119.409 123.595 -4.186 RESID 4 (K): HA 4.452 4.452 4.099 0.353 RESID 4 (K): CA 54.774 54.774 54.035 0.739 RESID 4 (K): CB 35.710 35.710 35.127 0.583 RESID 4 (K): H 8.367 8.367 7.421 0.946 RESID 5 (F): N 124.495 124.495 120.157 4.338 RESID 5 (F): HA 4.873 4.873 4.462 0.411 RESID 5 (F): CA 58.636 58.636 57.225 1.411 RESID 5 (F): CB 39.217 39.217 37.795 1.422 RESID 5 (F): H 8.603 8.603 7.922 0.681 RESID 6 (G): N 108.622 108.622 112.202 -3.580 RESID 6 (G): CA 43.819 43.819 44.556 -0.737 RESID 6 (G): H 8.559 8.559 8.096 0.463 RESID 7 (K): N 119.341 119.341 120.519 -1.178 RESID 7 (K): HA 3.958 3.958 4.027 -0.069 RESID 7 (K): CA 60.087 60.087 59.493 0.594 RESID 7 (K): CB 32.399 32.399 32.374 0.025 RESID 7 (K): H 8.692 8.692 8.645 0.047 RESID 8 (N): N 118.555 118.555 116.704 1.851 RESID 8 (N): HA 4.551 4.551 4.656 -0.105 RESID 8 (N): CA 56.776 56.776 55.990 0.786 RESID 8 (N): CB 36.961 36.961 38.084 -1.123 RESID 8 (N): H 9.185 9.185 8.648 0.537 RESID 9 (S): N 118.632 118.632 117.713 0.919 RESID 9 (S): HA 4.283 4.283 4.334 -0.051 RESID 9 (S): CA 62.790 62.790 61.748 1.042 RESID 9 (S): CB 62.790 62.790 62.843 -0.053 RESID 9 (S): H 8.076 8.076 7.945 0.131 RESID 10 (E): N 120.882 120.882 120.838 0.044 RESID 10 (E): HA 3.977 3.977 4.143 -0.166 RESID 10 (E): CA 59.409 59.409 59.227 0.182 RESID 10 (E): CB 28.556 28.556 29.341 -0.785 RESID 10 (E): H 8.351 8.351 8.440 -0.089 RESID 11 (K): N 120.030 120.030 118.778 1.252 RESID 11 (K): HA 4.056 4.056 4.124 -0.068 RESID 11 (K): CA 59.477 59.477 58.871 0.606 RESID 11 (K): CB 32.032 32.032 32.314 -0.282 RESID 11 (K): H 7.937 7.937 7.459 0.478 RESID 12 (Q): N 114.749 114.749 120.051 -5.302 RESID 12 (Q): HA 4.147 4.147 4.077 0.070 RESID 12 (Q): CA 57.373 57.373 59.044 -1.671 RESID 12 (Q): CB 28.511 28.511 28.721 -0.210 RESID 12 (Q): H 7.562 7.562 8.312 -0.750 RESID 13 (L): N 121.751 121.751 118.382 3.369 RESID 13 (L): HA 3.880 3.880 4.270 -0.390 RESID 13 (L): CA 57.080 57.080 56.286 0.794 RESID 13 (L): CB 42.413 42.413 40.512 1.901 RESID 13 (L): H 8.725 8.725 8.174 0.551 RESID 14 (A): N 116.323 116.323 120.819 -4.496 RESID 14 (A): HA 4.070 4.070 4.287 -0.217 RESID 14 (A): CA 53.706 53.706 53.972 -0.266 RESID 14 (A): CB 18.020 18.020 18.767 -0.747 RESID 14 (A): H 7.574 7.574 7.697 -0.123 RESID 15 (T): N 104.034 104.034 110.234 -6.200 RESID 15 (T): HA 4.431 4.431 4.510 -0.079 RESID 15 (T): CA 62.381 62.381 61.063 1.318 RESID 15 (T): CB 70.327 70.327 69.761 0.566 RESID 15 (T): H 7.326 7.326 7.462 -0.136 RESID 16 (V): N 112.438 112.438 121.812 -9.374 RESID 16 (V): HA 4.922 4.922 3.910 1.012 RESID 16 (V): CA 59.661 59.661 63.085 -3.424 RESID 16 (V): CB 32.989 32.989 32.914 0.075 RESID 16 (V): H 7.164 7.164 7.287 -0.123 RESID 17 (K): N 120.729 120.729 128.307 -7.578 RESID 17 (K): HA 4.230 4.230 4.383 -0.153 RESID 17 (K): CA 55.486 55.486 57.997 -2.511 RESID 17 (K): CB 32.079 32.079 30.947 1.133 RESID 17 (K): H 8.907 8.907 8.696 0.211 RESID 18 (P): HA 4.130 4.130 4.479 -0.349 RESID 18 (P): CA 65.813 65.813 62.985 2.828 RESID 18 (P): CB 31.864 31.864 32.065 -0.201 RESID 19 (E): N 117.608 117.608 117.993 -0.385 RESID 19 (E): HA 4.011 4.011 4.448 -0.437 RESID 19 (E): CA 61.031 61.031 56.341 4.690 RESID 19 (E): CB 29.117 29.117 28.943 0.174 RESID 19 (E): H 9.714 9.714 8.701 1.013 RESID 20 (L): N 117.938 117.938 118.600 -0.662 RESID 20 (L): HA 4.258 4.258 4.047 0.211 RESID 20 (L): CA 56.261 56.261 57.939 -1.678 RESID 20 (L): CB 41.894 41.894 40.934 0.960 RESID 20 (L): H 7.188 7.188 7.808 -0.620 RESID 21 (Q): N 118.367 118.367 118.488 -0.121 RESID 21 (Q): HA 3.831 3.831 3.971 -0.140 RESID 21 (Q): CA 60.100 60.100 58.676 1.424 RESID 21 (Q): CB 27.745 27.745 27.412 0.333 RESID 21 (Q): H 7.805 7.805 8.642 -0.837 RESID 22 (K): N 116.715 116.715 120.159 -3.444 RESID 22 (K): HA 3.962 3.962 3.981 -0.019 RESID 22 (K): CA 59.816 59.816 59.541 0.275 RESID 22 (K): CB 32.520 32.520 31.972 0.548 RESID 22 (K): H 8.143 8.143 7.653 0.490 RESID 23 (V): N 118.397 118.397 119.467 -1.070 RESID 23 (V): HA 3.591 3.591 3.576 0.015 RESID 23 (V): CA 66.313 66.313 65.984 0.330 RESID 23 (V): CB 31.529 31.529 31.469 0.060 RESID 23 (V): H 7.715 7.715 7.569 0.146 RESID 24 (A): N 121.929 121.929 121.828 0.101 RESID 24 (A): HA 4.024 4.024 3.229 0.795 RESID 24 (A): CA 55.444 55.444 55.229 0.215 RESID 24 (A): CB 18.086 18.086 18.088 -0.002 RESID 24 (A): H 8.307 8.307 7.392 0.915 RESID 25 (R): N 114.491 114.491 119.367 -4.876 RESID 25 (R): HA 4.114 4.114 4.176 -0.062 RESID 25 (R): CA 60.717 60.717 59.721 0.996 RESID 25 (R): CB 29.257 29.257 30.382 -1.125 RESID 25 (R): H 8.224 8.224 8.335 -0.111 RESID 26 (R): N 119.944 119.944 118.644 1.300 RESID 26 (R): HA 4.223 4.223 3.985 0.238 RESID 26 (R): CA 57.097 57.097 59.272 -2.175 RESID 26 (R): CB 28.888 28.888 30.078 -1.190 RESID 26 (R): H 7.703 7.703 8.047 -0.344 RESID 27 (A): N 122.041 122.041 122.780 -0.739 RESID 27 (A): HA 3.611 3.611 3.921 -0.310 RESID 27 (A): CA 55.249 55.249 54.968 0.282 RESID 27 (A): CB 15.829 15.829 17.721 -1.892 RESID 27 (A): H 8.754 8.754 8.124 0.630 RESID 28 (L): N 117.421 117.421 117.800 -0.379 RESID 28 (L): HA 4.053 4.053 4.246 -0.193 RESID 28 (L): CA 57.757 57.757 58.023 -0.266 RESID 28 (L): CB 40.351 40.351 42.105 -1.754 RESID 28 (L): H 7.657 7.657 8.081 -0.424 RESID 29 (E): N 114.911 114.911 117.951 -3.040 RESID 29 (E): HA 4.023 4.023 4.135 -0.112 RESID 29 (E): CA 58.489 58.489 57.980 0.509 RESID 29 (E): CB 29.540 29.540 30.082 -0.542 RESID 29 (E): H 7.039 7.039 7.446 -0.407 RESID 30 (L): N 117.166 117.166 119.195 -2.029 RESID 30 (L): HA 4.281 4.281 4.016 0.265 RESID 30 (L): CA 55.266 55.266 56.755 -1.489 RESID 30 (L): CB 44.403 44.403 42.385 2.018 RESID 30 (L): H 7.353 7.353 8.160 -0.807 RESID 31 (S): N 116.260 116.260 114.579 1.681 RESID 31 (S): HA 4.557 4.557 4.256 0.301 RESID 31 (S): CA 55.723 55.723 57.795 -2.072 RESID 31 (S): CB 65.560 65.560 64.183 1.377 RESID 31 (S): H 7.742 7.742 7.903 -0.161 RESID 32 (P): HA 4.609 4.609 4.250 0.359 RESID 32 (P): CA 63.483 63.483 64.130 -0.647 RESID 32 (P): CB 31.236 31.236 31.641 -0.405 RESID 33 (Y): N 114.714 114.714 118.862 -4.148 RESID 33 (Y): HA 4.710 4.710 4.650 0.060 RESID 33 (Y): CA 56.742 56.742 55.965 0.777 RESID 33 (Y): CB 41.506 41.506 38.932 2.574 RESID 33 (Y): H 7.727 7.727 7.115 0.612 RESID 34 (D): N 125.197 125.197 119.116 6.081 RESID 34 (D): HA 3.524 3.524 4.767 -1.243 RESID 34 (D): CA 52.353 52.353 54.756 -2.403 RESID 34 (D): CB 37.720 37.720 42.449 -4.729 RESID 34 (D): H 8.630 8.630 8.697 -0.067 RESID 35 (F): N 115.803 115.803 115.082 0.721 RESID 35 (F): HA 5.131 5.131 5.443 -0.312 RESID 35 (F): CA 55.839 55.839 56.376 -0.537 RESID 35 (F): CB 40.751 40.751 42.957 -2.206 RESID 35 (F): H 7.250 7.250 8.234 -0.984 RESID 36 (T): N 113.338 113.338 116.710 -3.372 RESID 36 (T): HA 4.769 4.769 4.311 0.458 RESID 36 (T): CA 58.833 58.833 59.660 -0.827 RESID 36 (T): CB 71.387 71.387 69.879 1.508 RESID 36 (T): H 9.026 9.026 8.749 0.277 RESID 37 (I): N 124.219 124.219 127.968 -3.749 RESID 37 (I): HA 4.676 4.676 4.382 0.294 RESID 37 (I): CA 58.395 58.395 61.255 -2.860 RESID 37 (I): CB 34.649 34.649 38.181 -3.532 RESID 37 (I): H 8.476 8.476 8.998 -0.522 RESID 38 (V): N 124.271 124.271 127.157 -2.886 RESID 38 (V): HA 3.981 3.981 4.265 -0.284 RESID 38 (V): CA 63.144 63.144 63.246 -0.102 RESID 38 (V): CB 32.658 32.658 32.805 -0.147 RESID 38 (V): H 8.640 8.640 8.912 -0.272 RESID 39 (Q): N 115.210 115.210 116.046 -0.836 RESID 39 (Q): HA 4.378 4.378 4.760 -0.382 RESID 39 (Q): CA 56.197 56.197 55.186 1.011 RESID 39 (Q): CB 33.463 33.463 32.865 0.598 RESID 39 (Q): H 7.305 7.305 7.837 -0.532 RESID 40 (G): N 116.022 116.022 109.208 6.814 RESID 40 (G): CA 45.347 45.347 45.322 0.025 RESID 40 (G): H 8.851 8.851 8.755 0.096 RESID 41 (I): N 132.358 132.358 120.351 12.007 RESID 41 (I): HA 4.715 4.715 4.460 0.255 RESID 41 (I): CA 61.575 61.575 59.278 2.297 RESID 41 (I): CB 38.774 38.774 42.232 -3.458 RESID 41 (I): H 8.776 8.776 7.934 0.842 RESID 42 (R): N 123.358 123.358 127.083 -3.725 RESID 42 (R): HA 4.725 4.725 4.623 0.102 RESID 42 (R): CA 54.576 54.576 54.706 -0.130 RESID 42 (R): CB 33.425 33.425 29.943 3.482 RESID 42 (R): H 7.154 7.154 8.586 -1.432 RESID 43 (T): N 115.494 115.494 117.899 -2.405 RESID 43 (T): HA 4.539 4.539 4.322 0.217 RESID 43 (T): CA 61.022 61.022 61.330 -0.308 RESID 43 (T): CB 70.577 70.577 69.463 1.114 RESID 43 (T): H 8.519 8.519 8.366 0.153 RESID 44 (V): N 121.526 121.526 115.324 6.202 RESID 44 (V): HA 3.956 3.956 4.165 -0.209 RESID 44 (V): CA 63.977 63.977 64.072 -0.095 RESID 44 (V): CB 32.313 32.313 31.431 0.882 RESID 44 (V): H 8.516 8.516 8.171 0.345 RESID 45 (A): N 125.457 125.457 120.816 4.641 RESID 45 (A): HA 4.260 4.260 4.542 -0.282 RESID 45 (A): CA 53.278 53.278 53.561 -0.283 RESID 45 (A): CB 18.641 18.641 19.305 -0.664 RESID 45 (A): H 8.311 8.311 7.914 0.397 RESID 46 (Q): N 118.271 118.271 119.719 -1.448 RESID 46 (Q): HA 4.232 4.232 4.107 0.125 RESID 46 (Q): CA 56.717 56.717 58.160 -1.443 RESID 46 (Q): CB 28.901 28.901 28.136 0.765 RESID 46 (Q): H 8.109 8.109 7.883 0.226 RESID 47 (S): N 116.127 116.127 115.102 1.025 RESID 47 (S): HA 4.361 4.361 4.093 0.268 RESID 47 (S): CA 59.082 59.082 61.299 -2.217 RESID 47 (S): CB 64.009 64.009 62.702 1.307 RESID 47 (S): H 8.199 8.199 8.160 0.039 RESID 48 (A): N 124.628 124.628 122.604 2.024 RESID 48 (A): HA 4.253 4.253 4.262 -0.009 RESID 48 (A): CA 53.325 53.325 54.287 -0.962 RESID 48 (A): CB 18.552 18.552 18.616 -0.064 RESID 48 (A): H 8.315 8.315 8.332 -0.017 RESID 49 (Q): N 119.160 119.160 118.318 0.842 RESID 49 (Q): HA 4.232 4.232 4.218 0.014 RESID 49 (Q): CA 56.850 56.850 56.982 -0.132 RESID 49 (Q): CB 28.992 28.992 28.586 0.406 RESID 49 (Q): H 8.153 8.153 7.820 0.333 RESID 50 (N): N 119.112 119.112 120.085 -0.973 RESID 50 (N): HA 4.660 4.660 4.502 0.158 RESID 50 (N): CA 53.572 53.572 56.455 -2.883 RESID 50 (N): CB 38.376 38.376 38.407 -0.032 RESID 50 (N): H 8.205 8.205 8.070 0.135 RESID 51 (I): N 120.639 120.639 117.489 3.150 RESID 51 (I): HA 4.095 4.095 4.087 0.008 RESID 51 (I): CA 61.954 61.954 62.630 -0.676 RESID 51 (I): CB 38.414 38.414 35.812 2.603 RESID 51 (I): H 7.939 7.939 7.328 0.611 RESID 52 (A): N 126.459 126.459 123.373 3.086 RESID 52 (A): HA 4.246 4.246 4.012 0.234 RESID 52 (A): CA 53.189 53.189 54.549 -1.360 RESID 52 (A): CB 18.453 18.453 18.235 0.218 RESID 52 (A): H 8.251 8.251 8.287 -0.036 RESID 53 (N): N 116.801 116.801 117.264 -0.463 RESID 53 (N): HA 4.648 4.648 4.507 0.141 RESID 53 (N): CA 53.425 53.425 54.725 -1.300 RESID 53 (N): CB 38.600 38.600 39.108 -0.509 RESID 53 (N): H 8.230 8.230 7.769 0.461 RESID 54 (G): N 108.549 108.549 105.937 2.612 RESID 54 (G): CA 45.746 45.746 44.903 0.843 RESID 54 (G): H 8.191 8.191 7.664 0.527 RESID 55 (T): N 112.528 112.528 114.885 -2.357 RESID 55 (T): HA 4.282 4.282 4.637 -0.355 RESID 55 (T): CA 62.118 62.118 61.368 0.750 RESID 55 (T): CB 69.796 69.796 70.150 -0.354 RESID 55 (T): H 8.003 8.003 7.697 0.306 RESID 56 (S): N 116.986 116.986 122.215 -5.229 RESID 56 (S): HA 4.362 4.362 4.534 -0.172 RESID 56 (S): CA 58.454 58.454 59.498 -1.044 RESID 56 (S): CB 63.762 63.762 63.459 0.304 RESID 56 (S): H 8.043 8.043 8.627 -0.584 RESID 57 (F): N 121.981 121.981 122.340 -0.359 RESID 57 (F): HA 4.579 4.579 4.350 0.229 RESID 57 (F): CA 57.929 57.929 60.813 -2.884 RESID 57 (F): CB 39.068 39.068 39.176 -0.108 RESID 57 (F): H 8.120 8.120 8.345 -0.225 RESID 58 (L): N 121.621 121.621 118.771 2.850 RESID 58 (L): HA 4.174 4.174 4.488 -0.314 RESID 58 (L): CA 55.350 55.350 54.324 1.026 RESID 58 (L): CB 42.340 42.340 40.685 1.655 RESID 58 (L): H 7.806 7.806 7.697 0.109 RESID 59 (K): N 120.388 120.388 119.582 0.806 RESID 59 (K): HA 4.230 4.230 4.103 0.127 RESID 59 (K): CA 55.823 55.823 56.253 -0.430 RESID 59 (K): CB 32.616 32.616 32.882 -0.266 RESID 59 (K): H 8.068 8.068 7.406 0.662 RESID 60 (D): N 121.094 121.094 120.742 0.352 RESID 60 (D): HA 4.828 4.828 4.563 0.265 RESID 60 (D): CA 53.698 53.698 54.264 -0.566 RESID 60 (D): CB 41.652 41.652 40.625 1.027 RESID 60 (D): H 7.959 7.959 8.857 -0.898 RESID 61 (P): HA 4.388 4.388 4.498 -0.110 RESID 61 (P): CA 63.263 63.263 63.205 0.058 RESID 61 (P): CB 31.697 31.697 32.312 -0.615 RESID 62 (S): N 115.353 115.353 117.423 -2.070 RESID 62 (S): HA 4.365 4.365 4.623 -0.258 RESID 62 (S): CA 59.258 59.258 57.468 1.790 RESID 62 (S): CB 63.634 63.634 63.526 0.108 RESID 62 (S): H 8.420 8.420 8.612 -0.192 RESID 63 (K): N 122.360 122.360 121.639 0.721 RESID 63 (K): HA 4.266 4.266 4.328 -0.062 RESID 63 (K): CA 56.628 56.628 57.266 -0.638 RESID 63 (K): CB 29.327 29.327 32.685 -3.358 RESID 63 (K): H 8.405 8.405 8.302 0.103 RESID 65 (K): N 125.418 125.418 120.380 5.038 RESID 65 (K): HA 4.146 4.146 4.367 -0.221 RESID 65 (K): CA 63.350 63.350 58.797 4.553 RESID 65 (K): CB 31.891 31.891 33.184 -1.293 RESID 65 (K): H 8.369 8.369 8.856 -0.487 RESID 66 (H): N 121.236 121.236 118.115 3.121 RESID 66 (H): HA 4.545 4.545 4.391 0.154 RESID 66 (H): CA 59.256 59.256 59.171 0.085 RESID 66 (H): CB 28.619 28.619 29.390 -0.771 RESID 66 (H): H 8.758 8.758 8.697 0.061 RESID 67 (I): N 120.137 120.137 118.237 1.900 RESID 67 (I): HA 4.372 4.372 3.976 0.396 RESID 67 (I): CA 63.961 63.961 63.427 0.534 RESID 67 (I): CB 37.935 37.935 36.362 1.573 RESID 67 (I): H 7.849 7.849 8.254 -0.405 RESID 68 (T): N 104.067 104.067 109.128 -5.061 RESID 68 (T): HA 4.397 4.397 4.458 -0.061 RESID 68 (T): CA 61.343 61.343 61.374 -0.032 RESID 68 (T): CB 68.473 68.473 69.607 -1.134 RESID 68 (T): H 7.168 7.168 7.779 -0.611 RESID 69 (G): N 107.308 107.308 111.189 -3.881 RESID 69 (G): CA 46.665 46.665 46.449 0.216 RESID 69 (G): H 7.169 7.169 7.799 -0.630 RESID 70 (D): N 114.629 114.629 117.164 -2.535 RESID 70 (D): HA 4.734 4.734 4.559 0.175 RESID 70 (D): CA 54.627 54.627 53.496 1.131 RESID 70 (D): CB 44.451 44.451 40.656 3.795 RESID 70 (D): H 7.644 7.644 7.572 0.072 RESID 71 (A): N 118.917 118.917 118.621 0.296 RESID 71 (A): HA 5.062 5.062 4.831 0.231 RESID 71 (A): CA 51.498 51.498 51.389 0.109 RESID 71 (A): CB 21.994 21.994 21.471 0.523 RESID 71 (A): H 7.529 7.529 7.152 0.377 RESID 72 (I): N 110.818 110.818 113.518 -2.700 RESID 72 (I): HA 5.249 5.249 4.680 0.569 RESID 72 (I): CA 58.821 58.821 59.822 -1.001 RESID 72 (I): CB 43.709 43.709 42.065 1.645 RESID 72 (I): H 8.449 8.449 8.437 0.012 RESID 73 (D): N 117.790 117.790 121.292 -3.502 RESID 73 (D): HA 6.094 6.094 5.395 0.699 RESID 73 (D): CA 52.090 52.090 53.282 -1.192 RESID 73 (D): CB 42.655 42.655 44.805 -2.150 RESID 73 (D): H 8.442 8.442 8.932 -0.490 RESID 74 (F): N 122.479 122.479 122.280 0.199 RESID 74 (F): HA 6.173 6.173 5.540 0.633 RESID 74 (F): CA 54.775 54.775 56.243 -1.468 RESID 74 (F): CB 44.115 44.115 42.764 1.351 RESID 74 (F): H 9.463 9.463 7.980 1.483 RESID 75 (A): N 118.862 118.862 121.565 -2.703 RESID 75 (A): HA 4.453 4.453 4.540 -0.087 RESID 75 (A): CA 50.134 50.134 49.042 1.092 RESID 75 (A): CB 21.020 21.020 21.735 -0.715 RESID 75 (A): H 8.575 8.575 9.312 -0.737 RESID 76 (P): HA 4.466 4.466 4.551 -0.085 RESID 76 (P): CA 62.353 62.353 62.742 -0.389 RESID 76 (P): CB 32.135 32.135 30.893 1.242 RESID 77 (Y): N 126.211 126.211 126.001 0.210 RESID 77 (Y): HA 4.835 4.835 4.394 0.441 RESID 77 (Y): CA 56.830 56.830 58.497 -1.667 RESID 77 (Y): CB 40.384 40.384 40.918 -0.534 RESID 77 (Y): H 8.357 8.357 8.529 -0.172 RESID 78 (I): N 124.613 124.613 123.342 1.271 RESID 78 (I): HA 4.210 4.210 4.192 0.018 RESID 78 (I): CA 59.941 59.941 60.585 -0.644 RESID 78 (I): CB 40.652 40.652 41.413 -0.761 RESID 78 (I): H 8.334 8.334 8.588 -0.254 RESID 79 (N): N 126.361 126.361 124.665 1.696 RESID 79 (N): HA 4.339 4.339 4.407 -0.068 RESID 79 (N): CA 53.937 53.937 54.113 -0.176 RESID 79 (N): CB 36.887 36.887 37.291 -0.404 RESID 79 (N): H 9.444 9.444 9.096 0.348 RESID 80 (G): N 102.068 102.068 102.090 -0.022 RESID 80 (G): CA 45.663 45.663 45.767 -0.104 RESID 80 (G): H 8.240 8.240 8.873 -0.633 RESID 81 (K): N 117.260 117.260 116.680 0.580 RESID 81 (K): HA 4.534 4.534 4.330 0.204 RESID 81 (K): CA 54.226 54.226 53.785 0.441 RESID 81 (K): CB 35.655 35.655 35.138 0.517 RESID 81 (K): H 7.046 7.046 7.460 -0.414 RESID 82 (I): N 122.347 122.347 121.634 0.713 RESID 82 (I): HA 4.091 4.091 3.356 0.735 RESID 82 (I): CA 62.621 62.621 62.266 0.355 RESID 82 (I): CB 37.833 37.833 37.694 0.139 RESID 82 (I): H 8.418 8.418 8.258 0.160 RESID 83 (D): N 128.498 128.498 126.504 1.994 RESID 83 (D): HA 4.808 4.808 4.587 0.221 RESID 83 (D): CA 51.619 51.619 52.689 -1.070 RESID 83 (D): CB 41.079 41.079 40.047 1.032 RESID 83 (D): H 8.028 8.028 8.362 -0.334 RESID 84 (W): N 121.807 121.807 125.524 -3.717 RESID 84 (W): HA 4.574 4.574 4.787 -0.213 RESID 84 (W): CA 58.456 58.456 58.366 0.090 RESID 84 (W): CB 30.177 30.177 30.643 -0.466 RESID 84 (W): H 8.081 8.081 8.215 -0.134 RESID 85 (N): N 113.227 113.227 118.094 -4.867 RESID 85 (N): HA 4.975 4.975 4.844 0.131 RESID 85 (N): CA 53.430 53.430 54.444 -1.014 RESID 85 (N): CB 40.162 40.162 38.906 1.256 RESID 85 (N): H 8.386 8.386 8.079 0.307 RESID 86 (D): N 118.821 118.821 122.793 -3.972 RESID 86 (D): HA 4.813 4.813 4.626 0.187 RESID 86 (D): CA 52.255 52.255 54.303 -2.048 RESID 86 (D): CB 37.613 37.613 40.042 -2.429 RESID 86 (D): H 7.405 7.405 8.096 -0.691 RESID 87 (L): N 127.177 127.177 121.598 5.579 RESID 87 (L): HA 4.055 4.055 4.112 -0.057 RESID 87 (L): CA 58.321 58.321 57.119 1.202 RESID 87 (L): CB 40.887 40.887 41.747 -0.860 RESID 87 (L): H 8.274 8.274 7.766 0.508 RESID 88 (E): N 114.132 114.132 120.344 -6.212 RESID 88 (E): HA 3.938 3.938 2.428 1.510 RESID 88 (E): CA 59.437 59.437 58.464 0.973 RESID 88 (E): CB 27.987 27.987 28.640 -0.653 RESID 88 (E): H 8.257 8.257 8.205 0.052 RESID 89 (A): N 122.075 122.075 120.282 1.793 RESID 89 (A): HA 3.799 3.799 4.134 -0.335 RESID 89 (A): CA 54.703 54.703 54.096 0.607 RESID 89 (A): CB 17.635 17.635 17.968 -0.333 RESID 89 (A): H 7.418 7.418 7.827 -0.409 RESID 90 (F): N 116.551 116.551 120.204 -3.653 RESID 90 (F): HA 4.025 4.025 4.019 0.006 RESID 90 (F): CA 64.150 64.150 62.011 2.139 RESID 90 (F): CB 38.965 38.965 38.761 0.204 RESID 90 (F): H 7.777 7.777 7.107 0.670 RESID 91 (W): N 119.390 119.390 118.413 0.977 RESID 91 (W): HA 4.578 4.578 4.411 0.167 RESID 91 (W): CA 59.217 59.217 58.364 0.853 RESID 91 (W): CB 29.802 29.802 27.320 2.482 RESID 91 (W): H 7.821 7.821 7.574 0.247 RESID 92 (A): N 121.275 121.275 124.231 -2.956 RESID 92 (A): HA 4.124 4.124 4.358 -0.234 RESID 92 (A): CA 55.229 55.229 54.860 0.369 RESID 92 (A): CB 18.870 18.870 18.231 0.639 RESID 92 (A): H 8.242 8.242 7.160 1.082 RESID 93 (V): N 120.454 120.454 118.855 1.599 RESID 93 (V): HA 3.600 3.600 3.898 -0.298 RESID 93 (V): CA 66.424 66.424 64.710 1.714 RESID 93 (V): CB 30.676 30.676 31.599 -0.923 RESID 93 (V): H 8.259 8.259 7.928 0.331 RESID 94 (K): N 122.098 122.098 121.006 1.092 RESID 94 (K): HA 3.690 3.690 3.989 -0.299 RESID 94 (K): CA 60.959 60.959 59.736 1.223 RESID 94 (K): CB 31.484 31.484 32.015 -0.531 RESID 94 (K): H 8.382 8.382 8.354 0.028 RESID 95 (K): N 118.030 118.030 118.958 -0.928 RESID 95 (K): HA 3.958 3.958 4.343 -0.385 RESID 95 (K): CA 59.212 59.212 59.327 -0.115 RESID 95 (K): CB 31.219 31.219 32.255 -1.036 RESID 95 (K): H 7.957 7.957 7.754 0.203 RESID 96 (A): N 124.359 124.359 121.336 3.023 RESID 96 (A): HA 4.229 4.229 4.152 0.077 RESID 96 (A): CA 55.422 55.422 54.910 0.512 RESID 96 (A): CB 17.148 17.148 18.329 -1.181 RESID 96 (A): H 7.668 7.668 7.775 -0.107 RESID 97 (F): N 117.446 117.446 119.259 -1.813 RESID 97 (F): HA 3.883 3.883 4.118 -0.235 RESID 97 (F): CA 63.187 63.187 62.199 0.988 RESID 97 (F): CB 40.401 40.401 39.432 0.969 RESID 97 (F): H 8.369 8.369 8.188 0.181 RESID 98 (E): N 119.148 119.148 117.826 1.322 RESID 98 (E): HA 4.140 4.140 4.065 0.075 RESID 98 (E): CA 59.610 59.610 58.809 0.801 RESID 98 (E): CB 29.444 29.444 29.294 0.150 RESID 98 (E): H 8.821 8.821 8.010 0.811 RESID 99 (Q): N 120.727 120.727 119.071 1.656 RESID 99 (Q): HA 4.061 4.061 4.165 -0.104 RESID 99 (Q): CA 59.130 59.130 58.201 0.929 RESID 99 (Q): CB 27.524 27.524 28.596 -1.072 RESID 99 (Q): H 8.436 8.436 8.252 0.184 RESID 100 (A): N 122.603 122.603 121.786 0.817 RESID 100 (A): HA 3.886 3.886 4.363 -0.477 RESID 100 (A): CA 55.399 55.399 54.601 0.798 RESID 100 (A): CB 19.472 19.472 18.343 1.129 RESID 100 (A): H 8.433 8.433 8.474 -0.041 RESID 101 (G): N 104.253 104.253 105.355 -1.102 RESID 101 (G): CA 47.843 47.843 46.414 1.429 RESID 101 (G): H 9.035 9.035 7.959 1.076 RESID 102 (K): N 121.912 121.912 121.586 0.326 RESID 102 (K): HA 4.116 4.116 4.156 -0.040 RESID 102 (K): CA 59.314 59.314 58.726 0.588 RESID 102 (K): CB 32.179 32.179 32.299 -0.120 RESID 102 (K): H 7.928 7.928 7.888 0.040 RESID 103 (E): N 119.382 119.382 119.016 0.366 RESID 103 (E): HA 3.989 3.989 4.207 -0.218 RESID 103 (E): CA 59.093 59.093 58.341 0.752 RESID 103 (E): CB 30.127 30.127 29.720 0.407 RESID 103 (E): H 8.406 8.406 7.753 0.653 RESID 104 (L): N 115.551 115.551 117.904 -2.353 RESID 104 (L): HA 4.360 4.360 4.393 -0.033 RESID 104 (L): CA 55.185 55.185 54.881 0.304 RESID 104 (L): CB 43.105 43.105 42.389 0.716 RESID 104 (L): H 7.999 7.999 8.056 -0.057 RESID 105 (G): N 110.561 110.561 105.788 4.773 RESID 105 (G): CA 46.480 46.480 45.541 0.939 RESID 105 (G): H 7.898 7.898 7.577 0.321 RESID 106 (I): N 121.745 121.745 121.716 0.029 RESID 106 (I): HA 4.227 4.227 4.045 0.182 RESID 106 (I): CA 59.717 59.717 60.858 -1.141 RESID 106 (I): CB 41.096 41.096 38.781 2.315 RESID 106 (I): H 8.428 8.428 7.800 0.628 RESID 107 (K): N 127.736 127.736 126.570 1.166 RESID 107 (K): HA 4.275 4.275 4.188 0.087 RESID 107 (K): CA 57.224 57.224 57.128 0.096 RESID 107 (K): CB 32.752 32.752 32.789 -0.037 RESID 107 (K): H 8.489 8.489 8.562 -0.073 RESID 108 (L): N 122.881 122.881 122.904 -0.023 RESID 108 (L): HA 5.235 5.235 4.618 0.617 RESID 108 (L): CA 53.287 53.287 54.675 -1.388 RESID 108 (L): CB 47.016 47.016 44.371 2.644 RESID 108 (L): H 8.049 8.049 8.116 -0.067 RESID 109 (R): N 120.726 120.726 123.424 -2.698 RESID 109 (R): HA 4.438 4.438 4.289 0.149 RESID 109 (R): CA 55.193 55.193 54.389 0.804 RESID 109 (R): CB 33.519 33.519 34.426 -0.907 RESID 109 (R): H 8.736 8.736 7.828 0.908 RESID 110 (F): N 121.516 121.516 122.246 -0.730 RESID 110 (F): HA 5.303 5.303 5.175 0.128 RESID 110 (F): CA 56.644 56.644 56.336 0.308 RESID 110 (F): CB 40.602 40.602 39.021 1.581 RESID 110 (F): H 8.707 8.707 8.686 0.021 RESID 111 (G): N 108.992 108.992 111.370 -2.378 RESID 111 (G): CA 45.604 45.604 45.181 0.423 RESID 111 (G): H 7.819 7.819 8.256 -0.437 RESID 112 (A): N 111.448 111.448 122.161 -10.713 RESID 112 (A): HA 3.858 3.858 4.473 -0.615 RESID 112 (A): CA 52.083 52.083 52.957 -0.874 RESID 112 (A): CB 18.655 18.655 19.191 -0.536 RESID 112 (A): H 7.945 7.945 7.914 0.031 RESID 113 (D): N 106.770 106.770 119.225 -12.455 RESID 113 (D): HA 5.157 5.157 4.431 0.726 RESID 113 (D): CA 52.285 52.285 57.161 -4.876 RESID 113 (D): CB 41.465 41.465 40.662 0.803 RESID 113 (D): H 7.000 7.000 8.615 -1.615 RESID 114 (W): N 119.829 119.829 120.306 -0.477 RESID 114 (W): HA 4.184 4.184 4.463 -0.279 RESID 114 (W): CA 61.455 61.455 60.379 1.076 RESID 114 (W): CB 26.427 26.427 29.443 -3.016 RESID 114 (W): H 7.589 7.589 8.132 -0.543 RESID 115 (N): N 117.900 117.900 117.301 0.599 RESID 115 (N): HA 4.548 4.548 4.188 0.360 RESID 115 (N): CA 55.955 55.955 55.803 0.152 RESID 115 (N): CB 36.818 36.818 37.236 -0.418 RESID 115 (N): H 9.503 9.503 7.655 1.848 RESID 116 (A): N 123.758 123.758 121.239 2.519 RESID 116 (A): HA 4.181 4.181 4.102 0.079 RESID 116 (A): CA 53.111 53.111 54.230 -1.119 RESID 116 (A): CB 16.596 16.596 18.371 -1.775 RESID 116 (A): H 8.079 8.079 7.349 0.730 RESID 117 (S): N 116.009 116.009 112.778 3.231 RESID 117 (S): HA 4.417 4.417 4.320 0.097 RESID 117 (S): CA 59.433 59.433 59.299 0.134 RESID 117 (S): CB 65.026 65.026 64.005 1.021 RESID 117 (S): H 9.460 9.460 7.733 1.727 RESID 118 (G): N 115.031 115.031 108.767 6.264 RESID 118 (G): CA 45.197 45.197 45.057 0.140 RESID 118 (G): H 10.733 10.733 7.719 3.014 RESID 119 (D): N 116.435 116.435 122.199 -5.764 RESID 119 (D): HA 4.590 4.590 4.845 -0.255 RESID 119 (D): CA 53.181 53.181 54.778 -1.597 RESID 119 (D): CB 43.864 43.864 41.689 2.175 RESID 119 (D): H 7.770 7.770 8.447 -0.677 RESID 120 (Y): N 120.253 120.253 116.674 3.579 RESID 120 (Y): HA 6.088 6.088 4.779 1.309 RESID 120 (Y): CA 56.003 56.003 57.603 -1.600 RESID 120 (Y): CB 40.371 40.371 39.321 1.050 RESID 120 (Y): H 6.801 6.801 8.696 -1.895 RESID 121 (H): HA 4.537 4.537 4.394 0.143 RESID 121 (H): CA 59.002 59.002 57.522 1.480 RESID 121 (H): CB 27.950 27.950 30.494 -2.543 RESID 122 (D): N 111.622 111.622 118.188 -6.566 RESID 122 (D): HA 4.815 4.815 4.177 0.638 RESID 122 (D): CA 51.612 51.612 54.907 -3.295 RESID 122 (D): CB 36.980 36.980 40.397 -3.417 RESID 122 (D): H 8.154 8.154 7.736 0.418 RESID 124 (I): N 119.763 119.763 120.263 -0.500 RESID 124 (I): HA 3.843 3.843 3.808 0.035 RESID 124 (I): CA 64.714 64.714 65.209 -0.495 RESID 124 (I): CB 36.859 36.859 38.091 -1.232 RESID 124 (I): H 7.639 7.639 8.833 -1.194 RESID 125 (K): N 121.010 121.010 118.870 2.140 RESID 125 (K): HA 4.109 4.109 4.073 0.036 RESID 125 (K): CA 59.241 59.241 58.560 0.681 RESID 125 (K): CB 31.985 31.985 31.347 0.638 RESID 125 (K): H 7.739 7.739 8.610 -0.871 RESID 126 (R): N 115.276 115.276 118.917 -3.641 RESID 126 (R): HA 4.338 4.338 4.179 0.159 RESID 126 (R): CA 57.189 57.189 56.902 0.287 RESID 126 (R): CB 31.015 31.015 31.097 -0.082 RESID 126 (R): H 7.904 7.904 7.590 0.314 RESID 127 (G): N 107.767 107.767 107.030 0.737 RESID 127 (G): CA 45.822 45.822 44.477 1.345 RESID 127 (G): H 7.912 7.912 7.854 0.058 RESID 128 (T): N 107.570 107.570 116.643 -9.073 RESID 128 (T): HA 4.252 4.252 4.259 -0.007 RESID 128 (T): CA 60.620 60.620 62.100 -1.480 RESID 128 (T): CB 69.224 69.224 69.287 -0.063 RESID 128 (T): H 8.121 8.121 7.680 0.441 RESID 129 (Y): N 123.143 123.143 129.419 -6.276 RESID 129 (Y): HA 4.173 4.173 4.738 -0.565 RESID 129 (Y): CA 61.448 61.448 56.047 5.402 RESID 129 (Y): CB 38.796 38.796 39.394 -0.598 RESID 129 (Y): H 7.209 7.209 8.604 -1.395 RESID 130 (D): N 117.930 117.930 121.924 -3.994 RESID 130 (D): HA 4.641 4.641 4.249 0.392 RESID 130 (D): CA 53.440 53.440 56.577 -3.137 RESID 130 (D): CB 43.221 43.221 40.875 2.346 RESID 130 (D): H 8.216 8.216 7.473 0.743 RESID 132 (G): N 107.481 107.481 108.160 -0.679 RESID 132 (G): CA 44.013 44.013 44.768 -0.755 RESID 132 (G): H 8.304 8.304 7.639 0.665 RESID 133 (H): N 117.609 117.609 119.057 -1.448 RESID 133 (H): HA 5.430 5.430 5.224 0.206 RESID 133 (H): CA 57.155 57.155 55.130 2.025 RESID 133 (H): CB 31.667 31.667 32.743 -1.076 RESID 133 (H): H 6.942 6.942 7.428 -0.486 RESID 134 (V): N 133.201 133.201 121.865 11.336 RESID 134 (V): HA 4.254 4.254 5.208 -0.954 RESID 134 (V): CA 61.676 61.676 59.812 1.863 RESID 134 (V): CB 34.775 34.775 34.416 0.359 RESID 134 (V): H 9.127 9.127 8.835 0.292 RESID 135 (E): N 119.904 119.904 125.150 -5.246 RESID 135 (E): HA 5.458 5.458 4.959 0.499 RESID 135 (E): CA 52.126 52.126 52.690 -0.564 RESID 135 (E): CB 34.550 34.550 33.304 1.246 RESID 135 (E): H 8.501 8.501 8.015 0.486 RESID 136 (L): N 119.357 119.357 122.180 -2.823 RESID 136 (L): HA 4.432 4.432 4.382 0.050 RESID 136 (L): CA 54.772 54.772 55.056 -0.284 RESID 136 (L): CB 42.524 42.524 41.433 1.091 RESID 136 (L): H 8.280 8.280 7.950 0.330 N HA C CA CB H RESID 4 (K): -4.186 0.353 ----- 0.739 0.583 0.946 RESID 5 (F): 4.338 0.411 ----- 1.411 1.422 0.681 RESID 6 (G): -3.580 ----- ----- -0.737 ----- 0.463 RESID 7 (K): -1.178 -0.069 ----- 0.594 0.025 0.047 RESID 8 (N): 1.851 -0.105 ----- 0.786 -1.123 0.537 RESID 9 (S): 0.919 -0.051 ----- 1.042 -0.053 0.131 RESID 10 (E): 0.044 -0.166 ----- 0.182 -0.785 -0.089 RESID 11 (K): 1.252 -0.068 ----- 0.606 -0.282 0.478 RESID 12 (Q): -5.302 0.070 ----- -1.671 -0.210 -0.750 RESID 13 (L): 3.369 -0.390 ----- 0.794 1.901 0.551 RESID 14 (A): -4.496 -0.217 ----- -0.266 -0.747 -0.123 RESID 15 (T): -6.200 -0.079 ----- 1.318 0.566 -0.136 RESID 16 (V): -9.374 1.012 ----- -3.424 0.075 -0.123 RESID 17 (K): -7.578 -0.153 ----- -2.511 1.133 0.211 RESID 18 (P): ----- -0.349 ----- 2.828 -0.201 ----- RESID 19 (E): -0.385 -0.437 ----- 4.690 0.174 1.013 RESID 20 (L): -0.662 0.211 ----- -1.678 0.960 -0.620 RESID 21 (Q): -0.121 -0.140 ----- 1.424 0.333 -0.837 RESID 22 (K): -3.444 -0.019 ----- 0.275 0.548 0.490 RESID 23 (V): -1.070 0.015 ----- 0.330 0.060 0.146 RESID 24 (A): 0.101 0.795 ----- 0.215 -0.002 0.915 RESID 25 (R): -4.876 -0.062 ----- 0.996 -1.125 -0.111 RESID 26 (R): 1.300 0.238 ----- -2.175 -1.190 -0.344 RESID 27 (A): -0.739 -0.310 ----- 0.282 -1.892 0.630 RESID 28 (L): -0.379 -0.193 ----- -0.266 -1.754 -0.424 RESID 29 (E): -3.040 -0.112 ----- 0.509 -0.542 -0.407 RESID 30 (L): -2.029 0.265 ----- -1.489 2.018 -0.807 RESID 31 (S): 1.681 0.301 ----- -2.072 1.377 -0.161 RESID 32 (P): ----- 0.359 ----- -0.647 -0.405 ----- RESID 33 (Y): -4.148 0.060 ----- 0.777 2.574 0.612 RESID 34 (D): 6.081 -1.243 ----- -2.403 -4.729 -0.067 RESID 35 (F): 0.721 -0.312 ----- -0.537 -2.206 -0.984 RESID 36 (T): -3.372 0.458 ----- -0.827 1.508 0.277 RESID 37 (I): -3.749 0.294 ----- -2.860 -3.532 -0.522 RESID 38 (V): -2.886 -0.284 ----- -0.102 -0.147 -0.272 RESID 39 (Q): -0.836 -0.382 ----- 1.011 0.598 -0.532 RESID 40 (G): 6.814 ----- ----- 0.025 ----- 0.096 RESID 41 (I): 12.007 0.255 ----- 2.297 -3.458 0.842 RESID 42 (R): -3.725 0.102 ----- -0.130 3.482 -1.432 RESID 43 (T): -2.405 0.217 ----- -0.308 1.114 0.153 RESID 44 (V): 6.202 -0.209 ----- -0.095 0.882 0.345 RESID 45 (A): 4.641 -0.282 ----- -0.283 -0.664 0.397 RESID 46 (Q): -1.448 0.125 ----- -1.443 0.765 0.226 RESID 47 (S): 1.025 0.268 ----- -2.217 1.307 0.039 RESID 48 (A): 2.024 -0.009 ----- -0.962 -0.064 -0.017 RESID 49 (Q): 0.842 0.014 ----- -0.132 0.406 0.333 RESID 50 (N): -0.973 0.158 ----- -2.883 -0.032 0.135 RESID 51 (I): 3.150 0.008 ----- -0.676 2.603 0.611 RESID 52 (A): 3.086 0.234 ----- -1.360 0.218 -0.036 RESID 53 (N): -0.463 0.141 ----- -1.300 -0.509 0.461 RESID 54 (G): 2.612 ----- ----- 0.843 ----- 0.527 RESID 55 (T): -2.357 -0.355 ----- 0.750 -0.354 0.306 RESID 56 (S): -5.229 -0.172 ----- -1.044 0.304 -0.584 RESID 57 (F): -0.359 0.229 ----- -2.884 -0.108 -0.225 RESID 58 (L): 2.850 -0.314 ----- 1.026 1.655 0.109 RESID 59 (K): 0.806 0.127 ----- -0.430 -0.266 0.662 RESID 60 (D): 0.352 0.265 ----- -0.566 1.027 -0.898 RESID 61 (P): ----- -0.110 ----- 0.058 -0.615 ----- RESID 62 (S): -2.070 -0.258 ----- 1.790 0.108 -0.192 RESID 63 (K): 0.721 -0.062 ----- -0.638 -3.358 0.103 RESID 65 (K): 5.038 -0.221 ----- 4.553 -1.293 -0.487 RESID 66 (H): 3.121 0.154 ----- 0.085 -0.771 0.061 RESID 67 (I): 1.900 0.396 ----- 0.534 1.573 -0.405 RESID 68 (T): -5.061 -0.061 ----- -0.032 -1.134 -0.611 RESID 69 (G): -3.881 ----- ----- 0.216 ----- -0.630 RESID 70 (D): -2.535 0.175 ----- 1.131 3.795 0.072 RESID 71 (A): 0.296 0.231 ----- 0.109 0.523 0.377 RESID 72 (I): -2.700 0.569 ----- -1.001 1.645 0.012 RESID 73 (D): -3.502 0.699 ----- -1.192 -2.150 -0.490 RESID 74 (F): 0.199 0.633 ----- -1.468 1.351 1.483 RESID 75 (A): -2.703 -0.087 ----- 1.092 -0.715 -0.737 RESID 76 (P): ----- -0.085 ----- -0.389 1.242 ----- RESID 77 (Y): 0.210 0.441 ----- -1.667 -0.534 -0.172 RESID 78 (I): 1.271 0.018 ----- -0.644 -0.761 -0.254 RESID 79 (N): 1.696 -0.068 ----- -0.176 -0.404 0.348 RESID 80 (G): -0.022 ----- ----- -0.104 ----- -0.633 RESID 81 (K): 0.580 0.204 ----- 0.441 0.517 -0.414 RESID 82 (I): 0.713 0.735 ----- 0.355 0.139 0.160 RESID 83 (D): 1.994 0.221 ----- -1.070 1.032 -0.334 RESID 84 (W): -3.717 -0.213 ----- 0.090 -0.466 -0.134 RESID 85 (N): -4.867 0.131 ----- -1.014 1.256 0.307 RESID 86 (D): -3.972 0.187 ----- -2.048 -2.429 -0.691 RESID 87 (L): 5.579 -0.057 ----- 1.202 -0.860 0.508 RESID 88 (E): -6.212 1.510 ----- 0.973 -0.653 0.052 RESID 89 (A): 1.793 -0.335 ----- 0.607 -0.333 -0.409 RESID 90 (F): -3.653 0.006 ----- 2.139 0.204 0.670 RESID 91 (W): 0.977 0.167 ----- 0.853 2.482 0.247 RESID 92 (A): -2.956 -0.234 ----- 0.369 0.639 1.082 RESID 93 (V): 1.599 -0.298 ----- 1.714 -0.923 0.331 RESID 94 (K): 1.092 -0.299 ----- 1.223 -0.531 0.028 RESID 95 (K): -0.928 -0.385 ----- -0.115 -1.036 0.203 RESID 96 (A): 3.023 0.077 ----- 0.512 -1.181 -0.107 RESID 97 (F): -1.813 -0.235 ----- 0.988 0.969 0.181 RESID 98 (E): 1.322 0.075 ----- 0.801 0.150 0.811 RESID 99 (Q): 1.656 -0.104 ----- 0.929 -1.072 0.184 RESID 100 (A): 0.817 -0.477 ----- 0.798 1.129 -0.041 RESID 101 (G): -1.102 ----- ----- 1.429 ----- 1.076 RESID 102 (K): 0.326 -0.040 ----- 0.588 -0.120 0.040 RESID 103 (E): 0.366 -0.218 ----- 0.752 0.407 0.653 RESID 104 (L): -2.353 -0.033 ----- 0.304 0.716 -0.057 RESID 105 (G): 4.773 ----- ----- 0.939 ----- 0.321 RESID 106 (I): 0.029 0.182 ----- -1.141 2.315 0.628 RESID 107 (K): 1.166 0.087 ----- 0.096 -0.037 -0.073 RESID 108 (L): -0.023 0.617 ----- -1.388 2.644 -0.067 RESID 109 (R): -2.698 0.149 ----- 0.804 -0.907 0.908 RESID 110 (F): -0.730 0.128 ----- 0.308 1.581 0.021 RESID 111 (G): -2.378 ----- ----- 0.423 ----- -0.437 RESID 112 (A): -10.713 -0.615 ----- -0.874 -0.536 0.031 RESID 113 (D): -12.455 0.726 ----- -4.876 0.803 -1.615 RESID 114 (W): -0.477 -0.279 ----- 1.076 -3.016 -0.543 RESID 115 (N): 0.599 0.360 ----- 0.152 -0.418 1.848 RESID 116 (A): 2.519 0.079 ----- -1.119 -1.775 0.730 RESID 117 (S): 3.231 0.097 ----- 0.134 1.021 1.727 RESID 118 (G): 6.264 ----- ----- 0.140 ----- 3.014 RESID 119 (D): -5.764 -0.255 ----- -1.597 2.175 -0.677 RESID 120 (Y): 3.579 1.309 ----- -1.600 1.050 -1.895 RESID 121 (H): ----- 0.143 ----- 1.480 -2.543 ----- RESID 122 (D): -6.566 0.638 ----- -3.295 -3.417 0.418 RESID 124 (I): -0.500 0.035 ----- -0.495 -1.232 -1.194 RESID 125 (K): 2.140 0.036 ----- 0.681 0.638 -0.871 RESID 126 (R): -3.641 0.159 ----- 0.287 -0.082 0.314 RESID 127 (G): 0.737 ----- ----- 1.345 ----- 0.058 RESID 128 (T): -9.073 -0.007 ----- -1.480 -0.063 0.441 RESID 129 (Y): -6.276 -0.565 ----- 5.402 -0.598 -1.395 RESID 130 (D): -3.994 0.392 ----- -3.137 2.346 0.743 RESID 132 (G): -0.679 ----- ----- -0.755 ----- 0.665 RESID 133 (H): -1.448 0.206 ----- 2.025 -1.076 -0.486 RESID 134 (V): 11.336 -0.954 ----- 1.863 0.359 0.292 RESID 135 (E): -5.246 0.499 ----- -0.564 1.246 0.486 RESID 136 (L): -2.823 0.050 ----- -0.284 1.091 0.330 DATA CS_STAT_INFO N RMS: 3.887 ppm Count: 126 Average Difference: 0.673 +/- 3.843 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 140 Average Difference: -0.088 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.520 ppm Count: 131 Average Difference: 0.059 +/- 1.525 ppm DATA CS_STAT_INFO CB RMS: 1.449 ppm Count: 120 Average Difference: -0.034 +/- 1.455 ppm DATA CS_STAT_INFO HN RMS: 0.672 ppm Count: 126 Average Difference: -0.069 +/- 0.672 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (F): N 121.785 121.785 128.585 -6.800 RESID 3 (F): HA 4.792 4.792 4.015 0.777 RESID 3 (F): CA 56.407 56.407 59.287 -2.880 RESID 3 (F): CB 40.111 40.111 39.329 0.782 RESID 3 (F): H 8.534 8.534 8.350 0.184 RESID 4 (K): N 119.409 119.409 123.785 -4.376 RESID 4 (K): HA 4.452 4.452 4.011 0.441 RESID 4 (K): CA 54.774 54.774 54.051 0.723 RESID 4 (K): CB 35.710 35.710 34.504 1.206 RESID 4 (K): H 8.367 8.367 7.200 1.167 RESID 5 (F): N 124.495 124.495 122.652 1.843 RESID 5 (F): HA 4.873 4.873 4.505 0.368 RESID 5 (F): CA 58.636 58.636 57.496 1.140 RESID 5 (F): CB 39.217 39.217 37.863 1.354 RESID 5 (F): H 8.603 8.603 7.815 0.788 RESID 6 (G): N 108.622 108.622 110.982 -2.360 RESID 6 (G): CA 43.819 43.819 44.623 -0.804 RESID 6 (G): H 8.559 8.559 8.281 0.278 RESID 7 (K): N 119.341 119.341 119.363 -0.022 RESID 7 (K): HA 3.958 3.958 3.961 -0.003 RESID 7 (K): CA 60.087 60.087 59.478 0.609 RESID 7 (K): CB 32.399 32.399 32.360 0.039 RESID 7 (K): H 8.692 8.692 8.606 0.086 RESID 8 (N): N 118.555 118.555 117.617 0.938 RESID 8 (N): HA 4.551 4.551 4.648 -0.097 RESID 8 (N): CA 56.776 56.776 56.021 0.755 RESID 8 (N): CB 36.961 36.961 37.831 -0.871 RESID 8 (N): H 9.185 9.185 8.659 0.526 RESID 9 (S): N 118.632 118.632 117.876 0.756 RESID 9 (S): HA 4.283 4.283 4.162 0.121 RESID 9 (S): CA 62.790 62.790 62.655 0.135 RESID 9 (S): CB 62.790 62.790 63.034 -0.244 RESID 9 (S): H 8.076 8.076 8.173 -0.097 RESID 10 (E): N 120.882 120.882 121.049 -0.167 RESID 10 (E): HA 3.977 3.977 4.092 -0.115 RESID 10 (E): CA 59.409 59.409 59.270 0.139 RESID 10 (E): CB 28.556 28.556 29.599 -1.043 RESID 10 (E): H 8.351 8.351 8.529 -0.178 RESID 11 (K): N 120.030 120.030 118.234 1.796 RESID 11 (K): HA 4.056 4.056 4.117 -0.061 RESID 11 (K): CA 59.477 59.477 58.373 1.105 RESID 11 (K): CB 32.032 32.032 31.868 0.164 RESID 11 (K): H 7.937 7.937 7.600 0.337 RESID 12 (Q): N 114.749 114.749 119.648 -4.899 RESID 12 (Q): HA 4.147 4.147 4.104 0.043 RESID 12 (Q): CA 57.373 57.373 59.001 -1.627 RESID 12 (Q): CB 28.511 28.511 28.890 -0.379 RESID 12 (Q): H 7.562 7.562 7.872 -0.310 RESID 13 (L): N 121.751 121.751 118.524 3.227 RESID 13 (L): HA 3.880 3.880 4.229 -0.349 RESID 13 (L): CA 57.080 57.080 56.313 0.767 RESID 13 (L): CB 42.413 42.413 40.493 1.919 RESID 13 (L): H 8.725 8.725 8.263 0.462 RESID 14 (A): N 116.323 116.323 119.842 -3.519 RESID 14 (A): HA 4.070 4.070 4.236 -0.166 RESID 14 (A): CA 53.706 53.706 53.656 0.050 RESID 14 (A): CB 18.020 18.020 18.794 -0.774 RESID 14 (A): H 7.574 7.574 7.425 0.149 RESID 15 (T): N 104.034 104.034 108.937 -4.903 RESID 15 (T): HA 4.431 4.431 4.437 -0.006 RESID 15 (T): CA 62.381 62.381 61.051 1.329 RESID 15 (T): CB 70.327 70.327 69.996 0.331 RESID 15 (T): H 7.326 7.326 7.290 0.036 RESID 16 (V): N 112.438 112.438 122.367 -9.929 RESID 16 (V): HA 4.922 4.922 3.869 1.053 RESID 16 (V): CA 59.661 59.661 63.228 -3.567 RESID 16 (V): CB 32.989 32.989 32.800 0.189 RESID 16 (V): H 7.164 7.164 7.246 -0.082 RESID 17 (K): N 120.729 120.729 128.727 -7.998 RESID 17 (K): HA 4.230 4.230 4.361 -0.131 RESID 17 (K): CA 55.486 55.486 57.946 -2.460 RESID 17 (K): CB 32.079 32.079 30.946 1.133 RESID 17 (K): H 8.907 8.907 8.731 0.176 RESID 18 (P): HA 4.130 4.130 4.481 -0.351 RESID 18 (P): CA 65.813 65.813 63.025 2.788 RESID 18 (P): CB 31.864 31.864 32.055 -0.191 RESID 19 (E): N 117.608 117.608 117.775 -0.167 RESID 19 (E): HA 4.011 4.011 4.414 -0.403 RESID 19 (E): CA 61.031 61.031 56.594 4.437 RESID 19 (E): CB 29.117 29.117 29.144 -0.027 RESID 19 (E): H 9.714 9.714 8.724 0.990 RESID 20 (L): N 117.938 117.938 118.615 -0.677 RESID 20 (L): HA 4.258 4.258 3.970 0.288 RESID 20 (L): CA 56.261 56.261 57.982 -1.721 RESID 20 (L): CB 41.894 41.894 40.755 1.139 RESID 20 (L): H 7.188 7.188 7.891 -0.703 RESID 21 (Q): N 118.367 118.367 118.333 0.034 RESID 21 (Q): HA 3.831 3.831 3.965 -0.134 RESID 21 (Q): CA 60.100 60.100 58.605 1.495 RESID 21 (Q): CB 27.745 27.745 27.500 0.245 RESID 21 (Q): H 7.805 7.805 8.447 -0.642 RESID 22 (K): N 116.715 116.715 120.378 -3.663 RESID 22 (K): HA 3.962 3.962 3.963 -0.001 RESID 22 (K): CA 59.816 59.816 59.646 0.170 RESID 22 (K): CB 32.520 32.520 31.931 0.589 RESID 22 (K): H 8.143 8.143 8.162 -0.019 RESID 23 (V): N 118.397 118.397 119.176 -0.779 RESID 23 (V): HA 3.591 3.591 3.568 0.023 RESID 23 (V): CA 66.313 66.313 66.162 0.151 RESID 23 (V): CB 31.529 31.529 30.959 0.570 RESID 23 (V): H 7.715 7.715 7.505 0.210 RESID 24 (A): N 121.929 121.929 122.034 -0.105 RESID 24 (A): HA 4.024 4.024 3.372 0.652 RESID 24 (A): CA 55.444 55.444 55.217 0.227 RESID 24 (A): CB 18.086 18.086 18.293 -0.207 RESID 24 (A): H 8.307 8.307 7.382 0.925 RESID 25 (R): N 114.491 114.491 119.219 -4.728 RESID 25 (R): HA 4.114 4.114 4.264 -0.150 RESID 25 (R): CA 60.717 60.717 59.922 0.795 RESID 25 (R): CB 29.257 29.257 30.413 -1.156 RESID 25 (R): H 8.224 8.224 8.452 -0.228 RESID 26 (R): N 119.944 119.944 119.018 0.926 RESID 26 (R): HA 4.223 4.223 3.998 0.225 RESID 26 (R): CA 57.097 57.097 59.163 -2.066 RESID 26 (R): CB 28.888 28.888 30.137 -1.249 RESID 26 (R): H 7.703 7.703 8.055 -0.352 RESID 27 (A): N 122.041 122.041 122.831 -0.790 RESID 27 (A): HA 3.611 3.611 3.913 -0.302 RESID 27 (A): CA 55.249 55.249 55.002 0.247 RESID 27 (A): CB 15.829 15.829 17.726 -1.897 RESID 27 (A): H 8.754 8.754 8.252 0.502 RESID 28 (L): N 117.421 117.421 118.270 -0.849 RESID 28 (L): HA 4.053 4.053 4.149 -0.096 RESID 28 (L): CA 57.757 57.757 58.266 -0.508 RESID 28 (L): CB 40.351 40.351 42.011 -1.660 RESID 28 (L): H 7.657 7.657 8.011 -0.354 RESID 29 (E): N 114.911 114.911 117.510 -2.599 RESID 29 (E): HA 4.023 4.023 4.140 -0.117 RESID 29 (E): CA 58.489 58.489 57.994 0.495 RESID 29 (E): CB 29.540 29.540 30.147 -0.607 RESID 29 (E): H 7.039 7.039 7.544 -0.505 RESID 30 (L): N 117.166 117.166 119.055 -1.889 RESID 30 (L): HA 4.281 4.281 4.028 0.253 RESID 30 (L): CA 55.266 55.266 56.689 -1.423 RESID 30 (L): CB 44.403 44.403 42.384 2.019 RESID 30 (L): H 7.353 7.353 8.126 -0.773 RESID 31 (S): N 116.260 116.260 114.718 1.542 RESID 31 (S): HA 4.557 4.557 4.259 0.298 RESID 31 (S): CA 55.723 55.723 57.702 -1.979 RESID 31 (S): CB 65.560 65.560 64.257 1.304 RESID 31 (S): H 7.742 7.742 7.901 -0.159 RESID 32 (P): HA 4.609 4.609 4.268 0.341 RESID 32 (P): CA 63.483 63.483 64.161 -0.678 RESID 32 (P): CB 31.236 31.236 31.637 -0.401 RESID 33 (Y): N 114.714 114.714 118.540 -3.826 RESID 33 (Y): HA 4.710 4.710 4.698 0.012 RESID 33 (Y): CA 56.742 56.742 55.068 1.674 RESID 33 (Y): CB 41.506 41.506 39.024 2.482 RESID 33 (Y): H 7.727 7.727 7.108 0.619 RESID 34 (D): N 125.197 125.197 119.581 5.616 RESID 34 (D): HA 3.524 3.524 4.609 -1.085 RESID 34 (D): CA 52.353 52.353 54.160 -1.807 RESID 34 (D): CB 37.720 37.720 41.983 -4.263 RESID 34 (D): H 8.630 8.630 8.765 -0.135 RESID 35 (F): N 115.803 115.803 113.299 2.504 RESID 35 (F): HA 5.131 5.131 5.588 -0.457 RESID 35 (F): CA 55.839 55.839 56.460 -0.621 RESID 35 (F): CB 40.751 40.751 42.883 -2.132 RESID 35 (F): H 7.250 7.250 8.052 -0.802 RESID 36 (T): N 113.338 113.338 117.541 -4.203 RESID 36 (T): HA 4.769 4.769 4.601 0.168 RESID 36 (T): CA 58.833 58.833 59.637 -0.804 RESID 36 (T): CB 71.387 71.387 70.012 1.375 RESID 36 (T): H 9.026 9.026 9.053 -0.027 RESID 37 (I): N 124.219 124.219 129.050 -4.831 RESID 37 (I): HA 4.676 4.676 4.206 0.470 RESID 37 (I): CA 58.395 58.395 62.770 -4.375 RESID 37 (I): CB 34.649 34.649 37.749 -3.100 RESID 37 (I): H 8.476 8.476 9.103 -0.627 RESID 38 (V): N 124.271 124.271 125.705 -1.434 RESID 38 (V): HA 3.981 3.981 4.253 -0.272 RESID 38 (V): CA 63.144 63.144 62.836 0.308 RESID 38 (V): CB 32.658 32.658 32.913 -0.255 RESID 38 (V): H 8.640 8.640 8.584 0.056 RESID 39 (Q): N 115.210 115.210 116.085 -0.875 RESID 39 (Q): HA 4.378 4.378 4.683 -0.305 RESID 39 (Q): CA 56.197 56.197 55.215 0.982 RESID 39 (Q): CB 33.463 33.463 32.969 0.493 RESID 39 (Q): H 7.305 7.305 8.015 -0.710 RESID 40 (G): N 116.022 116.022 110.030 5.992 RESID 40 (G): CA 45.347 45.347 45.243 0.104 RESID 40 (G): H 8.851 8.851 8.837 0.014 RESID 41 (I): N 132.358 132.358 120.747 11.611 RESID 41 (I): HA 4.715 4.715 4.432 0.283 RESID 41 (I): CA 61.575 61.575 58.998 2.577 RESID 41 (I): CB 38.774 38.774 41.524 -2.750 RESID 41 (I): H 8.776 8.776 8.022 0.754 RESID 42 (R): N 123.358 123.358 127.370 -4.012 RESID 42 (R): HA 4.725 4.725 4.577 0.148 RESID 42 (R): CA 54.576 54.576 55.351 -0.775 RESID 42 (R): CB 33.425 33.425 30.475 2.950 RESID 42 (R): H 7.154 7.154 8.694 -1.540 RESID 43 (T): N 115.494 115.494 117.396 -1.902 RESID 43 (T): HA 4.539 4.539 4.377 0.162 RESID 43 (T): CA 61.022 61.022 61.442 -0.420 RESID 43 (T): CB 70.577 70.577 69.651 0.926 RESID 43 (T): H 8.519 8.519 8.475 0.044 RESID 44 (V): N 121.526 121.526 115.969 5.557 RESID 44 (V): HA 3.956 3.956 4.086 -0.130 RESID 44 (V): CA 63.977 63.977 64.188 -0.211 RESID 44 (V): CB 32.313 32.313 31.047 1.266 RESID 44 (V): H 8.516 8.516 8.424 0.092 RESID 45 (A): N 125.457 125.457 122.102 3.355 RESID 45 (A): HA 4.260 4.260 4.393 -0.133 RESID 45 (A): CA 53.278 53.278 53.438 -0.160 RESID 45 (A): CB 18.641 18.641 19.365 -0.724 RESID 45 (A): H 8.311 8.311 7.949 0.362 RESID 46 (Q): N 118.271 118.271 119.951 -1.680 RESID 46 (Q): HA 4.232 4.232 4.064 0.168 RESID 46 (Q): CA 56.717 56.717 58.654 -1.938 RESID 46 (Q): CB 28.901 28.901 28.185 0.716 RESID 46 (Q): H 8.109 8.109 8.387 -0.278 RESID 47 (S): N 116.127 116.127 113.888 2.239 RESID 47 (S): HA 4.361 4.361 4.110 0.251 RESID 47 (S): CA 59.082 59.082 60.928 -1.847 RESID 47 (S): CB 64.009 64.009 62.879 1.130 RESID 47 (S): H 8.199 8.199 7.948 0.251 RESID 48 (A): N 124.628 124.628 122.994 1.634 RESID 48 (A): HA 4.253 4.253 4.127 0.126 RESID 48 (A): CA 53.325 53.325 54.155 -0.830 RESID 48 (A): CB 18.552 18.552 18.749 -0.197 RESID 48 (A): H 8.315 8.315 8.121 0.194 RESID 49 (Q): N 119.160 119.160 116.900 2.260 RESID 49 (Q): HA 4.232 4.232 4.151 0.081 RESID 49 (Q): CA 56.850 56.850 57.103 -0.253 RESID 49 (Q): CB 28.992 28.992 28.730 0.262 RESID 49 (Q): H 8.153 8.153 8.040 0.113 RESID 50 (N): N 119.112 119.112 118.893 0.219 RESID 50 (N): HA 4.660 4.660 4.455 0.205 RESID 50 (N): CA 53.572 53.572 55.917 -2.345 RESID 50 (N): CB 38.376 38.376 38.398 -0.022 RESID 50 (N): H 8.205 8.205 8.077 0.128 RESID 51 (I): N 120.639 120.639 114.255 6.384 RESID 51 (I): HA 4.095 4.095 4.374 -0.279 RESID 51 (I): CA 61.954 61.954 58.651 3.304 RESID 51 (I): CB 38.414 38.414 35.983 2.431 RESID 51 (I): H 7.939 7.939 7.209 0.730 RESID 52 (A): N 126.459 126.459 124.703 1.756 RESID 52 (A): HA 4.246 4.246 3.890 0.356 RESID 52 (A): CA 53.189 53.189 54.838 -1.649 RESID 52 (A): CB 18.453 18.453 18.449 0.004 RESID 52 (A): H 8.251 8.251 8.017 0.234 RESID 53 (N): N 116.801 116.801 116.301 0.500 RESID 53 (N): HA 4.648 4.648 4.435 0.213 RESID 53 (N): CA 53.425 53.425 55.172 -1.746 RESID 53 (N): CB 38.600 38.600 38.676 -0.076 RESID 53 (N): H 8.230 8.230 8.287 -0.057 RESID 54 (G): N 108.549 108.549 106.384 2.165 RESID 54 (G): CA 45.746 45.746 45.053 0.693 RESID 54 (G): H 8.191 8.191 7.679 0.512 RESID 55 (T): N 112.528 112.528 116.961 -4.433 RESID 55 (T): HA 4.282 4.282 3.948 0.334 RESID 55 (T): CA 62.118 62.118 62.609 -0.491 RESID 55 (T): CB 69.796 69.796 69.119 0.677 RESID 55 (T): H 8.003 8.003 7.866 0.137 RESID 56 (S): N 116.986 116.986 120.996 -4.010 RESID 56 (S): HA 4.362 4.362 4.324 0.038 RESID 56 (S): CA 58.454 58.454 59.304 -0.850 RESID 56 (S): CB 63.762 63.762 63.536 0.226 RESID 56 (S): H 8.043 8.043 8.355 -0.312 RESID 57 (F): N 121.981 121.981 118.795 3.186 RESID 57 (F): HA 4.579 4.579 4.398 0.181 RESID 57 (F): CA 57.929 57.929 58.228 -0.299 RESID 57 (F): CB 39.068 39.068 38.233 0.835 RESID 57 (F): H 8.120 8.120 7.503 0.617 RESID 58 (L): N 121.621 121.621 121.495 0.126 RESID 58 (L): HA 4.174 4.174 4.466 -0.292 RESID 58 (L): CA 55.350 55.350 53.580 1.770 RESID 58 (L): CB 42.340 42.340 41.297 1.043 RESID 58 (L): H 7.806 7.806 6.724 1.082 RESID 59 (K): N 120.388 120.388 119.642 0.746 RESID 59 (K): HA 4.230 4.230 4.246 -0.016 RESID 59 (K): CA 55.823 55.823 56.291 -0.468 RESID 59 (K): CB 32.616 32.616 31.746 0.870 RESID 59 (K): H 8.068 8.068 7.402 0.666 RESID 60 (D): N 121.094 121.094 118.308 2.786 RESID 60 (D): HA 4.828 4.828 4.741 0.087 RESID 60 (D): CA 53.698 53.698 53.177 0.521 RESID 60 (D): CB 41.652 41.652 39.384 2.268 RESID 60 (D): H 7.959 7.959 8.052 -0.093 RESID 61 (P): HA 4.388 4.388 4.575 -0.187 RESID 61 (P): CA 63.263 63.263 62.896 0.367 RESID 61 (P): CB 31.697 31.697 31.175 0.522 RESID 62 (S): N 115.353 115.353 117.936 -2.583 RESID 62 (S): HA 4.365 4.365 4.482 -0.117 RESID 62 (S): CA 59.258 59.258 58.677 0.581 RESID 62 (S): CB 63.634 63.634 63.563 0.070 RESID 62 (S): H 8.420 8.420 8.096 0.324 RESID 63 (K): N 122.360 122.360 121.187 1.173 RESID 63 (K): HA 4.266 4.266 4.350 -0.084 RESID 63 (K): CA 56.628 56.628 57.221 -0.593 RESID 63 (K): CB 29.327 29.327 32.569 -3.242 RESID 63 (K): H 8.405 8.405 7.964 0.441 RESID 65 (K): N 125.418 125.418 119.765 5.653 RESID 65 (K): HA 4.146 4.146 4.493 -0.347 RESID 65 (K): CA 63.350 63.350 58.187 5.163 RESID 65 (K): CB 31.891 31.891 32.748 -0.857 RESID 65 (K): H 8.369 8.369 8.819 -0.450 RESID 66 (H): N 121.236 121.236 120.167 1.069 RESID 66 (H): HA 4.545 4.545 4.413 0.132 RESID 66 (H): CA 59.256 59.256 59.037 0.219 RESID 66 (H): CB 28.619 28.619 29.530 -0.912 RESID 66 (H): H 8.758 8.758 8.260 0.498 RESID 67 (I): N 120.137 120.137 120.682 -0.545 RESID 67 (I): HA 4.372 4.372 3.939 0.433 RESID 67 (I): CA 63.961 63.961 64.056 -0.095 RESID 67 (I): CB 37.935 37.935 36.452 1.483 RESID 67 (I): H 7.849 7.849 8.214 -0.365 RESID 68 (T): N 104.067 104.067 108.412 -4.345 RESID 68 (T): HA 4.397 4.397 4.477 -0.080 RESID 68 (T): CA 61.343 61.343 61.911 -0.569 RESID 68 (T): CB 68.473 68.473 69.766 -1.293 RESID 68 (T): H 7.168 7.168 7.884 -0.716 RESID 69 (G): N 107.308 107.308 110.981 -3.673 RESID 69 (G): CA 46.665 46.665 46.064 0.601 RESID 69 (G): H 7.169 7.169 7.871 -0.702 RESID 70 (D): N 114.629 114.629 117.625 -2.996 RESID 70 (D): HA 4.734 4.734 4.622 0.112 RESID 70 (D): CA 54.627 54.627 53.401 1.226 RESID 70 (D): CB 44.451 44.451 41.227 3.224 RESID 70 (D): H 7.644 7.644 7.821 -0.177 RESID 71 (A): N 118.917 118.917 119.132 -0.215 RESID 71 (A): HA 5.062 5.062 4.759 0.303 RESID 71 (A): CA 51.498 51.498 51.383 0.115 RESID 71 (A): CB 21.994 21.994 21.899 0.094 RESID 71 (A): H 7.529 7.529 7.204 0.325 RESID 72 (I): N 110.818 110.818 113.312 -2.494 RESID 72 (I): HA 5.249 5.249 4.430 0.819 RESID 72 (I): CA 58.821 58.821 60.411 -1.590 RESID 72 (I): CB 43.709 43.709 42.070 1.639 RESID 72 (I): H 8.449 8.449 8.811 -0.362 RESID 73 (D): N 117.790 117.790 120.832 -3.042 RESID 73 (D): HA 6.094 6.094 5.454 0.640 RESID 73 (D): CA 52.090 52.090 53.119 -1.029 RESID 73 (D): CB 42.655 42.655 45.474 -2.819 RESID 73 (D): H 8.442 8.442 8.954 -0.512 RESID 74 (F): N 122.479 122.479 120.987 1.492 RESID 74 (F): HA 6.173 6.173 5.338 0.835 RESID 74 (F): CA 54.775 54.775 55.965 -1.190 RESID 74 (F): CB 44.115 44.115 42.328 1.788 RESID 74 (F): H 9.463 9.463 7.998 1.465 RESID 75 (A): N 118.862 118.862 121.672 -2.810 RESID 75 (A): HA 4.453 4.453 4.253 0.200 RESID 75 (A): CA 50.134 50.134 48.718 1.416 RESID 75 (A): CB 21.020 21.020 21.253 -0.234 RESID 75 (A): H 8.575 8.575 9.023 -0.448 RESID 76 (P): HA 4.466 4.466 4.821 -0.355 RESID 76 (P): CA 62.353 62.353 63.022 -0.669 RESID 76 (P): CB 32.135 32.135 31.416 0.719 RESID 77 (Y): N 126.211 126.211 126.138 0.073 RESID 77 (Y): HA 4.835 4.835 4.640 0.195 RESID 77 (Y): CA 56.830 56.830 59.002 -2.171 RESID 77 (Y): CB 40.384 40.384 40.619 -0.235 RESID 77 (Y): H 8.357 8.357 8.507 -0.150 RESID 78 (I): N 124.613 124.613 124.181 0.432 RESID 78 (I): HA 4.210 4.210 4.344 -0.134 RESID 78 (I): CA 59.941 59.941 60.339 -0.398 RESID 78 (I): CB 40.652 40.652 41.846 -1.194 RESID 78 (I): H 8.334 8.334 8.934 -0.600 RESID 79 (N): N 126.361 126.361 126.079 0.282 RESID 79 (N): HA 4.339 4.339 4.437 -0.098 RESID 79 (N): CA 53.937 53.937 53.549 0.388 RESID 79 (N): CB 36.887 36.887 37.807 -0.920 RESID 79 (N): H 9.444 9.444 9.200 0.244 RESID 80 (G): N 102.068 102.068 102.450 -0.382 RESID 80 (G): CA 45.663 45.663 45.777 -0.114 RESID 80 (G): H 8.240 8.240 8.923 -0.683 RESID 81 (K): N 117.260 117.260 116.239 1.021 RESID 81 (K): HA 4.534 4.534 4.391 0.143 RESID 81 (K): CA 54.226 54.226 53.682 0.544 RESID 81 (K): CB 35.655 35.655 35.145 0.510 RESID 81 (K): H 7.046 7.046 7.480 -0.434 RESID 82 (I): N 122.347 122.347 120.684 1.663 RESID 82 (I): HA 4.091 4.091 3.374 0.717 RESID 82 (I): CA 62.621 62.621 62.101 0.520 RESID 82 (I): CB 37.833 37.833 37.765 0.068 RESID 82 (I): H 8.418 8.418 8.287 0.131 RESID 83 (D): N 128.498 128.498 127.541 0.957 RESID 83 (D): HA 4.808 4.808 4.726 0.082 RESID 83 (D): CA 51.619 51.619 53.190 -1.571 RESID 83 (D): CB 41.079 41.079 39.904 1.175 RESID 83 (D): H 8.028 8.028 8.243 -0.215 RESID 84 (W): N 121.807 121.807 122.446 -0.639 RESID 84 (W): HA 4.574 4.574 4.572 0.002 RESID 84 (W): CA 58.456 58.456 58.240 0.216 RESID 84 (W): CB 30.177 30.177 30.386 -0.209 RESID 84 (W): H 8.081 8.081 7.762 0.319 RESID 85 (N): N 113.227 113.227 114.382 -1.155 RESID 85 (N): HA 4.975 4.975 4.874 0.101 RESID 85 (N): CA 53.430 53.430 53.502 -0.071 RESID 85 (N): CB 40.162 40.162 39.891 0.272 RESID 85 (N): H 8.386 8.386 8.153 0.233 RESID 86 (D): N 118.821 118.821 121.171 -2.350 RESID 86 (D): HA 4.813 4.813 4.843 -0.030 RESID 86 (D): CA 52.255 52.255 52.884 -0.629 RESID 86 (D): CB 37.613 37.613 40.350 -2.737 RESID 86 (D): H 7.405 7.405 8.013 -0.608 RESID 87 (L): N 127.177 127.177 122.217 4.960 RESID 87 (L): HA 4.055 4.055 4.159 -0.104 RESID 87 (L): CA 58.321 58.321 57.072 1.249 RESID 87 (L): CB 40.887 40.887 42.126 -1.239 RESID 87 (L): H 8.274 8.274 8.401 -0.127 RESID 88 (E): N 114.132 114.132 119.908 -5.776 RESID 88 (E): HA 3.938 3.938 4.017 -0.079 RESID 88 (E): CA 59.437 59.437 59.544 -0.107 RESID 88 (E): CB 27.987 27.987 29.261 -1.274 RESID 88 (E): H 8.257 8.257 8.242 0.015 RESID 89 (A): N 122.075 122.075 121.602 0.473 RESID 89 (A): HA 3.799 3.799 4.390 -0.591 RESID 89 (A): CA 54.703 54.703 54.468 0.235 RESID 89 (A): CB 17.635 17.635 18.294 -0.659 RESID 89 (A): H 7.418 7.418 8.169 -0.751 RESID 90 (F): N 116.551 116.551 120.064 -3.513 RESID 90 (F): HA 4.025 4.025 4.310 -0.285 RESID 90 (F): CA 64.150 64.150 60.055 4.095 RESID 90 (F): CB 38.965 38.965 39.240 -0.275 RESID 90 (F): H 7.777 7.777 7.670 0.107 RESID 91 (W): N 119.390 119.390 119.308 0.082 RESID 91 (W): HA 4.578 4.578 4.185 0.393 RESID 91 (W): CA 59.217 59.217 60.179 -0.962 RESID 91 (W): CB 29.802 29.802 29.687 0.115 RESID 91 (W): H 7.821 7.821 8.144 -0.323 RESID 92 (A): N 121.275 121.275 122.061 -0.786 RESID 92 (A): HA 4.124 4.124 4.271 -0.147 RESID 92 (A): CA 55.229 55.229 54.900 0.329 RESID 92 (A): CB 18.870 18.870 18.498 0.371 RESID 92 (A): H 8.242 8.242 7.625 0.617 RESID 93 (V): N 120.454 120.454 118.916 1.538 RESID 93 (V): HA 3.600 3.600 3.792 -0.192 RESID 93 (V): CA 66.424 66.424 65.066 1.359 RESID 93 (V): CB 30.676 30.676 31.444 -0.767 RESID 93 (V): H 8.259 8.259 8.151 0.108 RESID 94 (K): N 122.098 122.098 119.644 2.454 RESID 94 (K): HA 3.690 3.690 3.633 0.057 RESID 94 (K): CA 60.959 60.959 59.545 1.414 RESID 94 (K): CB 31.484 31.484 31.387 0.097 RESID 94 (K): H 8.382 8.382 7.634 0.748 RESID 95 (K): N 118.030 118.030 117.825 0.205 RESID 95 (K): HA 3.958 3.958 4.268 -0.310 RESID 95 (K): CA 59.212 59.212 59.033 0.179 RESID 95 (K): CB 31.219 31.219 32.245 -1.026 RESID 95 (K): H 7.957 7.957 7.515 0.442 RESID 96 (A): N 124.359 124.359 121.905 2.454 RESID 96 (A): HA 4.229 4.229 4.132 0.097 RESID 96 (A): CA 55.422 55.422 55.029 0.393 RESID 96 (A): CB 17.148 17.148 18.044 -0.896 RESID 96 (A): H 7.668 7.668 7.560 0.108 RESID 97 (F): N 117.446 117.446 119.031 -1.585 RESID 97 (F): HA 3.883 3.883 4.165 -0.282 RESID 97 (F): CA 63.187 63.187 61.966 1.221 RESID 97 (F): CB 40.401 40.401 39.322 1.079 RESID 97 (F): H 8.369 8.369 7.620 0.749 RESID 98 (E): N 119.148 119.148 117.986 1.162 RESID 98 (E): HA 4.140 4.140 3.892 0.248 RESID 98 (E): CA 59.610 59.610 58.908 0.702 RESID 98 (E): CB 29.444 29.444 28.945 0.499 RESID 98 (E): H 8.821 8.821 8.086 0.735 RESID 99 (Q): N 120.727 120.727 119.231 1.496 RESID 99 (Q): HA 4.061 4.061 4.102 -0.041 RESID 99 (Q): CA 59.130 59.130 58.245 0.885 RESID 99 (Q): CB 27.524 27.524 28.817 -1.293 RESID 99 (Q): H 8.436 8.436 8.042 0.394 RESID 100 (A): N 122.603 122.603 121.905 0.698 RESID 100 (A): HA 3.886 3.886 4.007 -0.121 RESID 100 (A): CA 55.399 55.399 54.898 0.501 RESID 100 (A): CB 19.472 19.472 18.180 1.292 RESID 100 (A): H 8.433 8.433 8.331 0.102 RESID 101 (G): N 104.253 104.253 104.492 -0.239 RESID 101 (G): CA 47.843 47.843 46.446 1.397 RESID 101 (G): H 9.035 9.035 7.891 1.144 RESID 102 (K): N 121.912 121.912 121.699 0.213 RESID 102 (K): HA 4.116 4.116 4.033 0.083 RESID 102 (K): CA 59.314 59.314 59.143 0.171 RESID 102 (K): CB 32.179 32.179 32.169 0.010 RESID 102 (K): H 7.928 7.928 7.865 0.063 RESID 103 (E): N 119.382 119.382 118.700 0.682 RESID 103 (E): HA 3.989 3.989 4.135 -0.146 RESID 103 (E): CA 59.093 59.093 58.539 0.554 RESID 103 (E): CB 30.127 30.127 29.247 0.880 RESID 103 (E): H 8.406 8.406 7.601 0.805 RESID 104 (L): N 115.551 115.551 119.047 -3.496 RESID 104 (L): HA 4.360 4.360 4.227 0.133 RESID 104 (L): CA 55.185 55.185 55.887 -0.702 RESID 104 (L): CB 43.105 43.105 42.284 0.821 RESID 104 (L): H 7.999 7.999 8.195 -0.196 RESID 105 (G): N 110.561 110.561 105.838 4.723 RESID 105 (G): CA 46.480 46.480 45.672 0.808 RESID 105 (G): H 7.898 7.898 7.659 0.239 RESID 106 (I): N 121.745 121.745 121.855 -0.110 RESID 106 (I): HA 4.227 4.227 3.929 0.298 RESID 106 (I): CA 59.717 59.717 61.322 -1.605 RESID 106 (I): CB 41.096 41.096 38.349 2.748 RESID 106 (I): H 8.428 8.428 7.837 0.591 RESID 107 (K): N 127.736 127.736 127.389 0.347 RESID 107 (K): HA 4.275 4.275 4.130 0.145 RESID 107 (K): CA 57.224 57.224 57.356 -0.132 RESID 107 (K): CB 32.752 32.752 32.760 -0.008 RESID 107 (K): H 8.489 8.489 8.502 -0.013 RESID 108 (L): N 122.881 122.881 121.763 1.118 RESID 108 (L): HA 5.235 5.235 4.650 0.585 RESID 108 (L): CA 53.287 53.287 54.566 -1.279 RESID 108 (L): CB 47.016 47.016 44.277 2.739 RESID 108 (L): H 8.049 8.049 7.979 0.070 RESID 109 (R): N 120.726 120.726 123.926 -3.200 RESID 109 (R): HA 4.438 4.438 4.112 0.326 RESID 109 (R): CA 55.193 55.193 55.709 -0.516 RESID 109 (R): CB 33.519 33.519 34.529 -1.010 RESID 109 (R): H 8.736 8.736 8.008 0.728 RESID 110 (F): N 121.516 121.516 120.317 1.199 RESID 110 (F): HA 5.303 5.303 4.935 0.368 RESID 110 (F): CA 56.644 56.644 55.578 1.066 RESID 110 (F): CB 40.602 40.602 40.664 -0.062 RESID 110 (F): H 8.707 8.707 8.010 0.697 RESID 111 (G): N 108.992 108.992 108.927 0.065 RESID 111 (G): CA 45.604 45.604 44.493 1.111 RESID 111 (G): H 7.819 7.819 8.622 -0.803 RESID 112 (A): N 111.448 111.448 126.531 -15.083 RESID 112 (A): HA 3.858 3.858 4.751 -0.893 RESID 112 (A): CA 52.083 52.083 52.397 -0.314 RESID 112 (A): CB 18.655 18.655 19.825 -1.169 RESID 112 (A): H 7.945 7.945 7.682 0.263 RESID 113 (D): N 106.770 106.770 120.775 -14.005 RESID 113 (D): HA 5.157 5.157 4.386 0.771 RESID 113 (D): CA 52.285 52.285 57.857 -5.572 RESID 113 (D): CB 41.465 41.465 40.708 0.757 RESID 113 (D): H 7.000 7.000 8.917 -1.917 RESID 114 (W): N 119.829 119.829 119.938 -0.109 RESID 114 (W): HA 4.184 4.184 4.390 -0.206 RESID 114 (W): CA 61.455 61.455 60.352 1.103 RESID 114 (W): CB 26.427 26.427 29.180 -2.753 RESID 114 (W): H 7.589 7.589 8.481 -0.892 RESID 115 (N): N 117.900 117.900 117.063 0.837 RESID 115 (N): HA 4.548 4.548 4.513 0.035 RESID 115 (N): CA 55.955 55.955 55.626 0.329 RESID 115 (N): CB 36.818 36.818 37.592 -0.774 RESID 115 (N): H 9.503 9.503 8.117 1.386 RESID 116 (A): N 123.758 123.758 123.057 0.701 RESID 116 (A): HA 4.181 4.181 4.037 0.144 RESID 116 (A): CA 53.111 53.111 54.101 -0.990 RESID 116 (A): CB 16.596 16.596 17.994 -1.399 RESID 116 (A): H 8.079 8.079 7.694 0.385 RESID 117 (S): N 116.009 116.009 112.550 3.459 RESID 117 (S): HA 4.417 4.417 4.132 0.285 RESID 117 (S): CA 59.433 59.433 60.480 -1.047 RESID 117 (S): CB 65.026 65.026 63.529 1.497 RESID 117 (S): H 9.460 9.460 7.762 1.698 RESID 118 (G): N 115.031 115.031 107.889 7.142 RESID 118 (G): CA 45.197 45.197 45.157 0.040 RESID 118 (G): H 10.733 10.733 7.677 3.056 RESID 119 (D): N 116.435 116.435 120.496 -4.061 RESID 119 (D): HA 4.590 4.590 4.773 -0.183 RESID 119 (D): CA 53.181 53.181 53.014 0.167 RESID 119 (D): CB 43.864 43.864 42.469 1.395 RESID 119 (D): H 7.770 7.770 7.847 -0.077 RESID 120 (Y): N 120.253 120.253 119.877 0.376 RESID 120 (Y): HA 6.088 6.088 4.472 1.616 RESID 120 (Y): CA 56.003 56.003 58.622 -2.619 RESID 120 (Y): CB 40.371 40.371 37.194 3.177 RESID 120 (Y): H 6.801 6.801 8.831 -2.030 RESID 121 (H): HA 4.537 4.537 4.677 -0.140 RESID 121 (H): CA 59.002 59.002 55.743 3.259 RESID 121 (H): CB 27.950 27.950 29.177 -1.227 RESID 122 (D): N 111.622 111.622 118.593 -6.971 RESID 122 (D): HA 4.815 4.815 4.605 0.210 RESID 122 (D): CA 51.612 51.612 55.702 -4.090 RESID 122 (D): CB 36.980 36.980 40.889 -3.909 RESID 122 (D): H 8.154 8.154 8.227 -0.073 RESID 124 (I): N 119.763 119.763 119.886 -0.123 RESID 124 (I): HA 3.843 3.843 3.880 -0.037 RESID 124 (I): CA 64.714 64.714 64.067 0.647 RESID 124 (I): CB 36.859 36.859 37.155 -0.296 RESID 124 (I): H 7.639 7.639 8.750 -1.111 RESID 125 (K): N 121.010 121.010 119.383 1.627 RESID 125 (K): HA 4.109 4.109 4.039 0.070 RESID 125 (K): CA 59.241 59.241 58.655 0.586 RESID 125 (K): CB 31.985 31.985 31.666 0.319 RESID 125 (K): H 7.739 7.739 8.497 -0.758 RESID 126 (R): N 115.276 115.276 117.755 -2.479 RESID 126 (R): HA 4.338 4.338 4.241 0.097 RESID 126 (R): CA 57.189 57.189 56.505 0.683 RESID 126 (R): CB 31.015 31.015 30.235 0.780 RESID 126 (R): H 7.904 7.904 7.929 -0.025 RESID 127 (G): N 107.767 107.767 108.720 -0.953 RESID 127 (G): CA 45.822 45.822 45.363 0.459 RESID 127 (G): H 7.912 7.912 7.872 0.040 RESID 128 (T): N 107.570 107.570 112.967 -5.397 RESID 128 (T): HA 4.252 4.252 4.434 -0.182 RESID 128 (T): CA 60.620 60.620 59.669 0.951 RESID 128 (T): CB 69.224 69.224 70.145 -0.922 RESID 128 (T): H 8.121 8.121 7.478 0.643 RESID 129 (Y): N 123.143 123.143 122.265 0.878 RESID 129 (Y): HA 4.173 4.173 4.606 -0.433 RESID 129 (Y): CA 61.448 61.448 57.036 4.412 RESID 129 (Y): CB 38.796 38.796 38.588 0.208 RESID 129 (Y): H 7.209 7.209 8.636 -1.427 RESID 130 (D): N 117.930 117.930 121.937 -4.007 RESID 130 (D): HA 4.641 4.641 4.344 0.297 RESID 130 (D): CA 53.440 53.440 56.077 -2.636 RESID 130 (D): CB 43.221 43.221 40.266 2.955 RESID 130 (D): H 8.216 8.216 8.193 0.023 RESID 132 (G): N 107.481 107.481 111.593 -4.112 RESID 132 (G): CA 44.013 44.013 44.984 -0.971 RESID 132 (G): H 8.304 8.304 7.535 0.769 RESID 133 (H): N 117.609 117.609 122.403 -4.794 RESID 133 (H): HA 5.430 5.430 4.453 0.977 RESID 133 (H): CA 57.155 57.155 56.746 0.409 RESID 133 (H): CB 31.667 31.667 29.614 2.053 RESID 133 (H): H 6.942 6.942 7.270 -0.328 RESID 134 (V): N 133.201 133.201 122.721 10.480 RESID 134 (V): HA 4.254 4.254 4.570 -0.316 RESID 134 (V): CA 61.676 61.676 59.643 2.033 RESID 134 (V): CB 34.775 34.775 32.925 1.850 RESID 134 (V): H 9.127 9.127 8.000 1.127 RESID 135 (E): N 119.904 119.904 123.853 -3.949 RESID 135 (E): HA 5.458 5.458 4.930 0.528 RESID 135 (E): CA 52.126 52.126 53.615 -1.489 RESID 135 (E): CB 34.550 34.550 33.543 1.007 RESID 135 (E): H 8.501 8.501 7.830 0.671 RESID 136 (L): N 119.357 119.357 122.118 -2.761 RESID 136 (L): HA 4.432 4.432 4.621 -0.189 RESID 136 (L): CA 54.772 54.772 54.633 0.139 RESID 136 (L): CB 42.524 42.524 42.107 0.417 RESID 136 (L): H 8.280 8.280 8.572 -0.292 N HA C CA CB H RESID 4 (K): -4.376 0.441 ----- 0.723 1.206 1.167 RESID 5 (F): 1.843 0.368 ----- 1.140 1.354 0.788 RESID 6 (G): -2.360 ----- ----- -0.804 ----- 0.278 RESID 7 (K): -0.022 -0.003 ----- 0.609 0.039 0.086 RESID 8 (N): 0.938 -0.097 ----- 0.755 -0.871 0.526 RESID 9 (S): 0.756 0.121 ----- 0.135 -0.244 -0.097 RESID 10 (E): -0.167 -0.115 ----- 0.139 -1.043 -0.178 RESID 11 (K): 1.796 -0.061 ----- 1.105 0.164 0.337 RESID 12 (Q): -4.899 0.043 ----- -1.627 -0.379 -0.310 RESID 13 (L): 3.227 -0.349 ----- 0.767 1.919 0.462 RESID 14 (A): -3.519 -0.166 ----- 0.050 -0.774 0.149 RESID 15 (T): -4.903 -0.006 ----- 1.329 0.331 0.036 RESID 16 (V): -9.929 1.053 ----- -3.567 0.189 -0.082 RESID 17 (K): -7.998 -0.131 ----- -2.460 1.133 0.176 RESID 18 (P): ----- -0.351 ----- 2.788 -0.191 ----- RESID 19 (E): -0.167 -0.403 ----- 4.437 -0.027 0.990 RESID 20 (L): -0.677 0.288 ----- -1.721 1.139 -0.703 RESID 21 (Q): 0.034 -0.134 ----- 1.495 0.245 -0.642 RESID 22 (K): -3.663 -0.001 ----- 0.170 0.589 -0.019 RESID 23 (V): -0.779 0.023 ----- 0.151 0.570 0.210 RESID 24 (A): -0.105 0.652 ----- 0.227 -0.207 0.925 RESID 25 (R): -4.728 -0.150 ----- 0.795 -1.156 -0.228 RESID 26 (R): 0.926 0.225 ----- -2.066 -1.249 -0.352 RESID 27 (A): -0.790 -0.302 ----- 0.247 -1.897 0.502 RESID 28 (L): -0.849 -0.096 ----- -0.508 -1.660 -0.354 RESID 29 (E): -2.599 -0.117 ----- 0.495 -0.607 -0.505 RESID 30 (L): -1.889 0.253 ----- -1.423 2.019 -0.773 RESID 31 (S): 1.542 0.298 ----- -1.979 1.304 -0.159 RESID 32 (P): ----- 0.341 ----- -0.678 -0.401 ----- RESID 33 (Y): -3.826 0.012 ----- 1.674 2.482 0.619 RESID 34 (D): 5.616 -1.085 ----- -1.807 -4.263 -0.135 RESID 35 (F): 2.504 -0.457 ----- -0.621 -2.132 -0.802 RESID 36 (T): -4.203 0.168 ----- -0.804 1.375 -0.027 RESID 37 (I): -4.831 0.470 ----- -4.375 -3.100 -0.627 RESID 38 (V): -1.434 -0.272 ----- 0.308 -0.255 0.056 RESID 39 (Q): -0.875 -0.305 ----- 0.982 0.493 -0.710 RESID 40 (G): 5.992 ----- ----- 0.104 ----- 0.014 RESID 41 (I): 11.611 0.283 ----- 2.577 -2.750 0.754 RESID 42 (R): -4.012 0.148 ----- -0.775 2.950 -1.540 RESID 43 (T): -1.902 0.162 ----- -0.420 0.926 0.044 RESID 44 (V): 5.557 -0.130 ----- -0.211 1.266 0.092 RESID 45 (A): 3.355 -0.133 ----- -0.160 -0.724 0.362 RESID 46 (Q): -1.680 0.168 ----- -1.938 0.716 -0.278 RESID 47 (S): 2.239 0.251 ----- -1.847 1.130 0.251 RESID 48 (A): 1.634 0.126 ----- -0.830 -0.197 0.194 RESID 49 (Q): 2.260 0.081 ----- -0.253 0.262 0.113 RESID 50 (N): 0.219 0.205 ----- -2.345 -0.022 0.128 RESID 51 (I): 6.384 -0.279 ----- 3.304 2.431 0.730 RESID 52 (A): 1.756 0.356 ----- -1.649 0.004 0.234 RESID 53 (N): 0.500 0.213 ----- -1.746 -0.076 -0.057 RESID 54 (G): 2.165 ----- ----- 0.693 ----- 0.512 RESID 55 (T): -4.433 0.334 ----- -0.491 0.677 0.137 RESID 56 (S): -4.010 0.038 ----- -0.850 0.226 -0.312 RESID 57 (F): 3.186 0.181 ----- -0.299 0.835 0.617 RESID 58 (L): 0.126 -0.292 ----- 1.770 1.043 1.082 RESID 59 (K): 0.746 -0.016 ----- -0.468 0.870 0.666 RESID 60 (D): 2.786 0.087 ----- 0.521 2.268 -0.093 RESID 61 (P): ----- -0.187 ----- 0.367 0.522 ----- RESID 62 (S): -2.583 -0.117 ----- 0.581 0.070 0.324 RESID 63 (K): 1.173 -0.084 ----- -0.593 -3.242 0.441 RESID 65 (K): 5.653 -0.347 ----- 5.163 -0.857 -0.450 RESID 66 (H): 1.069 0.132 ----- 0.219 -0.912 0.498 RESID 67 (I): -0.545 0.433 ----- -0.095 1.483 -0.365 RESID 68 (T): -4.345 -0.080 ----- -0.569 -1.293 -0.716 RESID 69 (G): -3.673 ----- ----- 0.601 ----- -0.702 RESID 70 (D): -2.996 0.112 ----- 1.226 3.224 -0.177 RESID 71 (A): -0.215 0.303 ----- 0.115 0.094 0.325 RESID 72 (I): -2.494 0.819 ----- -1.590 1.639 -0.362 RESID 73 (D): -3.042 0.640 ----- -1.029 -2.819 -0.512 RESID 74 (F): 1.492 0.835 ----- -1.190 1.788 1.465 RESID 75 (A): -2.810 0.200 ----- 1.416 -0.234 -0.448 RESID 76 (P): ----- -0.355 ----- -0.669 0.719 ----- RESID 77 (Y): 0.073 0.195 ----- -2.171 -0.235 -0.150 RESID 78 (I): 0.432 -0.134 ----- -0.398 -1.194 -0.600 RESID 79 (N): 0.282 -0.098 ----- 0.388 -0.920 0.244 RESID 80 (G): -0.382 ----- ----- -0.114 ----- -0.683 RESID 81 (K): 1.021 0.143 ----- 0.544 0.510 -0.434 RESID 82 (I): 1.663 0.717 ----- 0.520 0.068 0.131 RESID 83 (D): 0.957 0.082 ----- -1.571 1.175 -0.215 RESID 84 (W): -0.639 0.002 ----- 0.216 -0.209 0.319 RESID 85 (N): -1.155 0.101 ----- -0.071 0.272 0.233 RESID 86 (D): -2.350 -0.030 ----- -0.629 -2.737 -0.608 RESID 87 (L): 4.960 -0.104 ----- 1.249 -1.239 -0.127 RESID 88 (E): -5.776 -0.079 ----- -0.107 -1.274 0.015 RESID 89 (A): 0.473 -0.591 ----- 0.235 -0.659 -0.751 RESID 90 (F): -3.513 -0.285 ----- 4.095 -0.275 0.107 RESID 91 (W): 0.082 0.393 ----- -0.962 0.115 -0.323 RESID 92 (A): -0.786 -0.147 ----- 0.329 0.371 0.617 RESID 93 (V): 1.538 -0.192 ----- 1.359 -0.767 0.108 RESID 94 (K): 2.454 0.057 ----- 1.414 0.097 0.748 RESID 95 (K): 0.205 -0.310 ----- 0.179 -1.026 0.442 RESID 96 (A): 2.454 0.097 ----- 0.393 -0.896 0.108 RESID 97 (F): -1.585 -0.282 ----- 1.221 1.079 0.749 RESID 98 (E): 1.162 0.248 ----- 0.702 0.499 0.735 RESID 99 (Q): 1.496 -0.041 ----- 0.885 -1.293 0.394 RESID 100 (A): 0.698 -0.121 ----- 0.501 1.292 0.102 RESID 101 (G): -0.239 ----- ----- 1.397 ----- 1.144 RESID 102 (K): 0.213 0.083 ----- 0.171 0.010 0.063 RESID 103 (E): 0.682 -0.146 ----- 0.554 0.880 0.805 RESID 104 (L): -3.496 0.133 ----- -0.702 0.821 -0.196 RESID 105 (G): 4.723 ----- ----- 0.808 ----- 0.239 RESID 106 (I): -0.110 0.298 ----- -1.605 2.748 0.591 RESID 107 (K): 0.347 0.145 ----- -0.132 -0.008 -0.013 RESID 108 (L): 1.118 0.585 ----- -1.279 2.739 0.070 RESID 109 (R): -3.200 0.326 ----- -0.516 -1.010 0.728 RESID 110 (F): 1.199 0.368 ----- 1.066 -0.062 0.697 RESID 111 (G): 0.065 ----- ----- 1.111 ----- -0.803 RESID 112 (A): -15.083 -0.893 ----- -0.314 -1.169 0.263 RESID 113 (D): -14.005 0.771 ----- -5.572 0.757 -1.917 RESID 114 (W): -0.109 -0.206 ----- 1.103 -2.753 -0.892 RESID 115 (N): 0.837 0.035 ----- 0.329 -0.774 1.386 RESID 116 (A): 0.701 0.144 ----- -0.990 -1.399 0.385 RESID 117 (S): 3.459 0.285 ----- -1.047 1.497 1.698 RESID 118 (G): 7.142 ----- ----- 0.040 ----- 3.056 RESID 119 (D): -4.061 -0.183 ----- 0.167 1.395 -0.077 RESID 120 (Y): 0.376 1.616 ----- -2.619 3.177 -2.030 RESID 121 (H): ----- -0.140 ----- 3.259 -1.227 ----- RESID 122 (D): -6.971 0.210 ----- -4.090 -3.909 -0.073 RESID 124 (I): -0.123 -0.037 ----- 0.647 -0.296 -1.111 RESID 125 (K): 1.627 0.070 ----- 0.586 0.319 -0.758 RESID 126 (R): -2.479 0.097 ----- 0.683 0.780 -0.025 RESID 127 (G): -0.953 ----- ----- 0.459 ----- 0.040 RESID 128 (T): -5.397 -0.182 ----- 0.951 -0.922 0.643 RESID 129 (Y): 0.878 -0.433 ----- 4.412 0.208 -1.427 RESID 130 (D): -4.007 0.297 ----- -2.636 2.955 0.023 RESID 132 (G): -4.112 ----- ----- -0.971 ----- 0.769 RESID 133 (H): -4.794 0.977 ----- 0.409 2.053 -0.328 RESID 134 (V): 10.480 -0.316 ----- 2.033 1.850 1.127 RESID 135 (E): -3.949 0.528 ----- -1.489 1.007 0.671 RESID 136 (L): -2.761 -0.189 ----- 0.139 0.417 -0.292 DATA CS_STAT_INFO N RMS: 3.837 ppm Count: 126 Average Difference: 0.590 +/- 3.806 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 140 Average Difference: -0.079 +/- 0.371 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.609 ppm Count: 131 Average Difference: 0.027 +/- 1.614 ppm DATA CS_STAT_INFO CB RMS: 1.440 ppm Count: 120 Average Difference: -0.098 +/- 1.443 ppm DATA CS_STAT_INFO HN RMS: 0.683 ppm Count: 126 Average Difference: -0.074 +/- 0.681 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (F): N 121.785 121.785 124.440 -2.655 RESID 3 (F): HA 4.792 4.792 4.050 0.742 RESID 3 (F): CA 56.407 56.407 59.475 -3.068 RESID 3 (F): CB 40.111 40.111 39.339 0.772 RESID 3 (F): H 8.534 8.534 8.488 0.046 RESID 4 (K): N 119.409 119.409 122.930 -3.521 RESID 4 (K): HA 4.452 4.452 4.047 0.405 RESID 4 (K): CA 54.774 54.774 53.757 1.017 RESID 4 (K): CB 35.710 35.710 34.889 0.820 RESID 4 (K): H 8.367 8.367 7.133 1.234 RESID 5 (F): N 124.495 124.495 121.057 3.438 RESID 5 (F): HA 4.873 4.873 4.474 0.399 RESID 5 (F): CA 58.636 58.636 57.211 1.425 RESID 5 (F): CB 39.217 39.217 38.192 1.025 RESID 5 (F): H 8.603 8.603 7.761 0.842 RESID 6 (G): N 108.622 108.622 112.076 -3.454 RESID 6 (G): CA 43.819 43.819 44.577 -0.758 RESID 6 (G): H 8.559 8.559 8.420 0.139 RESID 7 (K): N 119.341 119.341 120.518 -1.177 RESID 7 (K): HA 3.958 3.958 4.320 -0.362 RESID 7 (K): CA 60.087 60.087 59.872 0.215 RESID 7 (K): CB 32.399 32.399 32.376 0.023 RESID 7 (K): H 8.692 8.692 8.596 0.096 RESID 8 (N): N 118.555 118.555 116.475 2.080 RESID 8 (N): HA 4.551 4.551 4.644 -0.093 RESID 8 (N): CA 56.776 56.776 56.061 0.715 RESID 8 (N): CB 36.961 36.961 37.983 -1.022 RESID 8 (N): H 9.185 9.185 8.609 0.576 RESID 9 (S): N 118.632 118.632 117.850 0.782 RESID 9 (S): HA 4.283 4.283 4.200 0.083 RESID 9 (S): CA 62.790 62.790 62.123 0.667 RESID 9 (S): CB 62.790 62.790 62.996 -0.206 RESID 9 (S): H 8.076 8.076 8.258 -0.182 RESID 10 (E): N 120.882 120.882 120.066 0.816 RESID 10 (E): HA 3.977 3.977 4.096 -0.119 RESID 10 (E): CA 59.409 59.409 59.353 0.056 RESID 10 (E): CB 28.556 28.556 29.203 -0.647 RESID 10 (E): H 8.351 8.351 8.716 -0.365 RESID 11 (K): N 120.030 120.030 120.127 -0.097 RESID 11 (K): HA 4.056 4.056 4.070 -0.014 RESID 11 (K): CA 59.477 59.477 58.776 0.701 RESID 11 (K): CB 32.032 32.032 32.318 -0.286 RESID 11 (K): H 7.937 7.937 7.435 0.502 RESID 12 (Q): N 114.749 114.749 118.873 -4.124 RESID 12 (Q): HA 4.147 4.147 4.063 0.084 RESID 12 (Q): CA 57.373 57.373 59.097 -1.724 RESID 12 (Q): CB 28.511 28.511 28.761 -0.250 RESID 12 (Q): H 7.562 7.562 7.977 -0.415 RESID 13 (L): N 121.751 121.751 118.017 3.734 RESID 13 (L): HA 3.880 3.880 4.265 -0.385 RESID 13 (L): CA 57.080 57.080 56.402 0.678 RESID 13 (L): CB 42.413 42.413 40.615 1.798 RESID 13 (L): H 8.725 8.725 8.069 0.656 RESID 14 (A): N 116.323 116.323 120.693 -4.370 RESID 14 (A): HA 4.070 4.070 4.200 -0.130 RESID 14 (A): CA 53.706 53.706 54.622 -0.916 RESID 14 (A): CB 18.020 18.020 18.799 -0.779 RESID 14 (A): H 7.574 7.574 7.937 -0.363 RESID 15 (T): N 104.034 104.034 112.158 -8.124 RESID 15 (T): HA 4.431 4.431 4.441 -0.010 RESID 15 (T): CA 62.381 62.381 62.743 -0.362 RESID 15 (T): CB 70.327 70.327 69.936 0.391 RESID 15 (T): H 7.326 7.326 7.616 -0.290 RESID 16 (V): N 112.438 112.438 121.700 -9.262 RESID 16 (V): HA 4.922 4.922 3.828 1.094 RESID 16 (V): CA 59.661 59.661 63.696 -4.035 RESID 16 (V): CB 32.989 32.989 32.607 0.382 RESID 16 (V): H 7.164 7.164 7.218 -0.054 RESID 17 (K): N 120.729 120.729 127.665 -6.936 RESID 17 (K): HA 4.230 4.230 4.340 -0.110 RESID 17 (K): CA 55.486 55.486 58.241 -2.755 RESID 17 (K): CB 32.079 32.079 31.466 0.613 RESID 17 (K): H 8.907 8.907 8.704 0.203 RESID 18 (P): HA 4.130 4.130 4.480 -0.350 RESID 18 (P): CA 65.813 65.813 63.003 2.810 RESID 18 (P): CB 31.864 31.864 32.064 -0.200 RESID 19 (E): N 117.608 117.608 117.858 -0.250 RESID 19 (E): HA 4.011 4.011 4.416 -0.405 RESID 19 (E): CA 61.031 61.031 56.646 4.385 RESID 19 (E): CB 29.117 29.117 29.117 0.000 RESID 19 (E): H 9.714 9.714 8.716 0.998 RESID 20 (L): N 117.938 117.938 118.608 -0.670 RESID 20 (L): HA 4.258 4.258 3.964 0.294 RESID 20 (L): CA 56.261 56.261 58.062 -1.801 RESID 20 (L): CB 41.894 41.894 40.650 1.244 RESID 20 (L): H 7.188 7.188 7.935 -0.747 RESID 21 (Q): N 118.367 118.367 118.160 0.207 RESID 21 (Q): HA 3.831 3.831 3.966 -0.135 RESID 21 (Q): CA 60.100 60.100 58.619 1.481 RESID 21 (Q): CB 27.745 27.745 27.763 -0.018 RESID 21 (Q): H 7.805 7.805 8.393 -0.588 RESID 22 (K): N 116.715 116.715 120.375 -3.660 RESID 22 (K): HA 3.962 3.962 3.988 -0.026 RESID 22 (K): CA 59.816 59.816 59.650 0.166 RESID 22 (K): CB 32.520 32.520 32.018 0.502 RESID 22 (K): H 8.143 8.143 8.219 -0.076 RESID 23 (V): N 118.397 118.397 119.083 -0.686 RESID 23 (V): HA 3.591 3.591 3.579 0.012 RESID 23 (V): CA 66.313 66.313 65.977 0.337 RESID 23 (V): CB 31.529 31.529 30.869 0.660 RESID 23 (V): H 7.715 7.715 7.494 0.221 RESID 24 (A): N 121.929 121.929 122.103 -0.174 RESID 24 (A): HA 4.024 4.024 3.456 0.568 RESID 24 (A): CA 55.444 55.444 55.362 0.082 RESID 24 (A): CB 18.086 18.086 18.447 -0.361 RESID 24 (A): H 8.307 8.307 7.465 0.842 RESID 25 (R): N 114.491 114.491 118.292 -3.801 RESID 25 (R): HA 4.114 4.114 4.088 0.026 RESID 25 (R): CA 60.717 60.717 59.905 0.812 RESID 25 (R): CB 29.257 29.257 30.206 -0.949 RESID 25 (R): H 8.224 8.224 8.292 -0.068 RESID 26 (R): N 119.944 119.944 118.947 0.997 RESID 26 (R): HA 4.223 4.223 4.012 0.211 RESID 26 (R): CA 57.097 57.097 59.143 -2.046 RESID 26 (R): CB 28.888 28.888 30.094 -1.206 RESID 26 (R): H 7.703 7.703 8.131 -0.428 RESID 27 (A): N 122.041 122.041 123.036 -0.995 RESID 27 (A): HA 3.611 3.611 3.993 -0.382 RESID 27 (A): CA 55.249 55.249 55.004 0.245 RESID 27 (A): CB 15.829 15.829 17.755 -1.926 RESID 27 (A): H 8.754 8.754 8.291 0.463 RESID 28 (L): N 117.421 117.421 118.473 -1.052 RESID 28 (L): HA 4.053 4.053 4.207 -0.154 RESID 28 (L): CA 57.757 57.757 58.254 -0.497 RESID 28 (L): CB 40.351 40.351 42.041 -1.690 RESID 28 (L): H 7.657 7.657 8.020 -0.363 RESID 29 (E): N 114.911 114.911 117.770 -2.859 RESID 29 (E): HA 4.023 4.023 4.148 -0.125 RESID 29 (E): CA 58.489 58.489 58.057 0.432 RESID 29 (E): CB 29.540 29.540 30.100 -0.560 RESID 29 (E): H 7.039 7.039 7.446 -0.407 RESID 30 (L): N 117.166 117.166 118.930 -1.764 RESID 30 (L): HA 4.281 4.281 4.026 0.255 RESID 30 (L): CA 55.266 55.266 56.680 -1.414 RESID 30 (L): CB 44.403 44.403 42.383 2.020 RESID 30 (L): H 7.353 7.353 8.245 -0.892 RESID 31 (S): N 116.260 116.260 114.780 1.480 RESID 31 (S): HA 4.557 4.557 4.346 0.211 RESID 31 (S): CA 55.723 55.723 57.513 -1.790 RESID 31 (S): CB 65.560 65.560 64.203 1.357 RESID 31 (S): H 7.742 7.742 7.961 -0.219 RESID 32 (P): HA 4.609 4.609 4.251 0.358 RESID 32 (P): CA 63.483 63.483 63.902 -0.419 RESID 32 (P): CB 31.236 31.236 31.580 -0.344 RESID 33 (Y): N 114.714 114.714 117.536 -2.822 RESID 33 (Y): HA 4.710 4.710 4.766 -0.056 RESID 33 (Y): CA 56.742 56.742 55.563 1.179 RESID 33 (Y): CB 41.506 41.506 39.526 1.980 RESID 33 (Y): H 7.727 7.727 7.437 0.290 RESID 34 (D): N 125.197 125.197 120.228 4.969 RESID 34 (D): HA 3.524 3.524 4.572 -1.048 RESID 34 (D): CA 52.353 52.353 54.379 -2.026 RESID 34 (D): CB 37.720 37.720 41.831 -4.111 RESID 34 (D): H 8.630 8.630 8.807 -0.177 RESID 35 (F): N 115.803 115.803 112.766 3.037 RESID 35 (F): HA 5.131 5.131 5.539 -0.408 RESID 35 (F): CA 55.839 55.839 56.241 -0.402 RESID 35 (F): CB 40.751 40.751 42.797 -2.046 RESID 35 (F): H 7.250 7.250 8.052 -0.802 RESID 36 (T): N 113.338 113.338 117.860 -4.522 RESID 36 (T): HA 4.769 4.769 4.559 0.210 RESID 36 (T): CA 58.833 58.833 59.833 -1.000 RESID 36 (T): CB 71.387 71.387 69.794 1.593 RESID 36 (T): H 9.026 9.026 9.021 0.005 RESID 37 (I): N 124.219 124.219 128.701 -4.482 RESID 37 (I): HA 4.676 4.676 4.181 0.495 RESID 37 (I): CA 58.395 58.395 62.355 -3.960 RESID 37 (I): CB 34.649 34.649 37.527 -2.878 RESID 37 (I): H 8.476 8.476 9.236 -0.760 RESID 38 (V): N 124.271 124.271 126.136 -1.865 RESID 38 (V): HA 3.981 3.981 4.221 -0.240 RESID 38 (V): CA 63.144 63.144 63.126 0.018 RESID 38 (V): CB 32.658 32.658 32.971 -0.313 RESID 38 (V): H 8.640 8.640 8.800 -0.160 RESID 39 (Q): N 115.210 115.210 117.200 -1.990 RESID 39 (Q): HA 4.378 4.378 5.096 -0.718 RESID 39 (Q): CA 56.197 56.197 55.110 1.087 RESID 39 (Q): CB 33.463 33.463 33.106 0.357 RESID 39 (Q): H 7.305 7.305 8.150 -0.845 RESID 40 (G): N 116.022 116.022 110.563 5.459 RESID 40 (G): CA 45.347 45.347 44.950 0.397 RESID 40 (G): H 8.851 8.851 9.438 -0.587 RESID 41 (I): N 132.358 132.358 119.630 12.728 RESID 41 (I): HA 4.715 4.715 4.509 0.206 RESID 41 (I): CA 61.575 61.575 59.288 2.287 RESID 41 (I): CB 38.774 38.774 42.117 -3.343 RESID 41 (I): H 8.776 8.776 7.718 1.058 RESID 42 (R): N 123.358 123.358 127.104 -3.746 RESID 42 (R): HA 4.725 4.725 4.747 -0.022 RESID 42 (R): CA 54.576 54.576 54.716 -0.140 RESID 42 (R): CB 33.425 33.425 30.918 2.507 RESID 42 (R): H 7.154 7.154 8.549 -1.395 RESID 43 (T): N 115.494 115.494 116.928 -1.434 RESID 43 (T): HA 4.539 4.539 4.622 -0.083 RESID 43 (T): CA 61.022 61.022 61.092 -0.070 RESID 43 (T): CB 70.577 70.577 69.814 0.763 RESID 43 (T): H 8.519 8.519 8.368 0.151 RESID 44 (V): N 121.526 121.526 116.389 5.137 RESID 44 (V): HA 3.956 3.956 4.192 -0.236 RESID 44 (V): CA 63.977 63.977 64.204 -0.227 RESID 44 (V): CB 32.313 32.313 31.655 0.658 RESID 44 (V): H 8.516 8.516 8.329 0.187 RESID 45 (A): N 125.457 125.457 120.958 4.499 RESID 45 (A): HA 4.260 4.260 4.438 -0.178 RESID 45 (A): CA 53.278 53.278 53.425 -0.146 RESID 45 (A): CB 18.641 18.641 19.291 -0.650 RESID 45 (A): H 8.311 8.311 7.965 0.346 RESID 46 (Q): N 118.271 118.271 120.743 -2.472 RESID 46 (Q): HA 4.232 4.232 4.149 0.083 RESID 46 (Q): CA 56.717 56.717 58.534 -1.817 RESID 46 (Q): CB 28.901 28.901 28.477 0.424 RESID 46 (Q): H 8.109 8.109 8.389 -0.280 RESID 47 (S): N 116.127 116.127 114.353 1.774 RESID 47 (S): HA 4.361 4.361 4.292 0.069 RESID 47 (S): CA 59.082 59.082 60.656 -1.574 RESID 47 (S): CB 64.009 64.009 63.150 0.859 RESID 47 (S): H 8.199 8.199 7.758 0.441 RESID 48 (A): N 124.628 124.628 122.936 1.692 RESID 48 (A): HA 4.253 4.253 4.352 -0.099 RESID 48 (A): CA 53.325 53.325 53.687 -0.362 RESID 48 (A): CB 18.552 18.552 18.939 -0.387 RESID 48 (A): H 8.315 8.315 8.147 0.168 RESID 49 (Q): N 119.160 119.160 119.169 -0.009 RESID 49 (Q): HA 4.232 4.232 4.074 0.158 RESID 49 (Q): CA 56.850 56.850 58.018 -1.168 RESID 49 (Q): CB 28.992 28.992 28.533 0.459 RESID 49 (Q): H 8.153 8.153 7.949 0.204 RESID 50 (N): N 119.112 119.112 119.426 -0.314 RESID 50 (N): HA 4.660 4.660 4.419 0.241 RESID 50 (N): CA 53.572 53.572 56.712 -3.140 RESID 50 (N): CB 38.376 38.376 38.445 -0.069 RESID 50 (N): H 8.205 8.205 8.109 0.096 RESID 51 (I): N 120.639 120.639 116.724 3.915 RESID 51 (I): HA 4.095 4.095 4.005 0.090 RESID 51 (I): CA 61.954 61.954 63.822 -1.868 RESID 51 (I): CB 38.414 38.414 37.607 0.807 RESID 51 (I): H 7.939 7.939 7.434 0.505 RESID 52 (A): N 126.459 126.459 120.585 5.874 RESID 52 (A): HA 4.246 4.246 4.097 0.149 RESID 52 (A): CA 53.189 53.189 53.764 -0.575 RESID 52 (A): CB 18.453 18.453 17.864 0.589 RESID 52 (A): H 8.251 8.251 8.018 0.233 RESID 53 (N): N 116.801 116.801 116.936 -0.135 RESID 53 (N): HA 4.648 4.648 4.442 0.206 RESID 53 (N): CA 53.425 53.425 55.760 -2.335 RESID 53 (N): CB 38.600 38.600 38.869 -0.269 RESID 53 (N): H 8.230 8.230 7.878 0.352 RESID 54 (G): N 108.549 108.549 105.067 3.482 RESID 54 (G): CA 45.746 45.746 45.312 0.434 RESID 54 (G): H 8.191 8.191 8.117 0.074 RESID 55 (T): N 112.528 112.528 116.925 -4.397 RESID 55 (T): HA 4.282 4.282 4.722 -0.440 RESID 55 (T): CA 62.118 62.118 60.700 1.418 RESID 55 (T): CB 69.796 69.796 69.930 -0.134 RESID 55 (T): H 8.003 8.003 7.608 0.395 RESID 56 (S): N 116.986 116.986 123.261 -6.275 RESID 56 (S): HA 4.362 4.362 4.480 -0.118 RESID 56 (S): CA 58.454 58.454 59.743 -1.289 RESID 56 (S): CB 63.762 63.762 63.380 0.382 RESID 56 (S): H 8.043 8.043 8.887 -0.844 RESID 57 (F): N 121.981 121.981 121.925 0.056 RESID 57 (F): HA 4.579 4.579 4.339 0.240 RESID 57 (F): CA 57.929 57.929 60.653 -2.724 RESID 57 (F): CB 39.068 39.068 39.153 -0.085 RESID 57 (F): H 8.120 8.120 8.345 -0.225 RESID 58 (L): N 121.621 121.621 119.642 1.979 RESID 58 (L): HA 4.174 4.174 4.491 -0.317 RESID 58 (L): CA 55.350 55.350 54.364 0.986 RESID 58 (L): CB 42.340 42.340 40.937 1.403 RESID 58 (L): H 7.806 7.806 7.697 0.109 RESID 59 (K): N 120.388 120.388 119.896 0.492 RESID 59 (K): HA 4.230 4.230 4.128 0.102 RESID 59 (K): CA 55.823 55.823 57.085 -1.262 RESID 59 (K): CB 32.616 32.616 31.399 1.217 RESID 59 (K): H 8.068 8.068 7.475 0.593 RESID 60 (D): N 121.094 121.094 122.590 -1.496 RESID 60 (D): HA 4.828 4.828 4.846 -0.018 RESID 60 (D): CA 53.698 53.698 53.001 0.697 RESID 60 (D): CB 41.652 41.652 42.050 -0.397 RESID 60 (D): H 7.959 7.959 8.126 -0.167 RESID 61 (P): HA 4.388 4.388 4.566 -0.178 RESID 61 (P): CA 63.263 63.263 63.029 0.234 RESID 61 (P): CB 31.697 31.697 30.193 1.504 RESID 62 (S): N 115.353 115.353 115.555 -0.202 RESID 62 (S): HA 4.365 4.365 4.637 -0.272 RESID 62 (S): CA 59.258 59.258 57.100 2.158 RESID 62 (S): CB 63.634 63.634 64.419 -0.785 RESID 62 (S): H 8.420 8.420 8.277 0.143 RESID 63 (K): N 122.360 122.360 120.904 1.456 RESID 63 (K): HA 4.266 4.266 4.191 0.075 RESID 63 (K): CA 56.628 56.628 57.541 -0.913 RESID 63 (K): CB 29.327 29.327 32.497 -3.170 RESID 63 (K): H 8.405 8.405 8.374 0.031 RESID 65 (K): N 125.418 125.418 119.927 5.491 RESID 65 (K): HA 4.146 4.146 4.602 -0.456 RESID 65 (K): CA 63.350 63.350 55.676 7.674 RESID 65 (K): CB 31.891 31.891 32.379 -0.488 RESID 65 (K): H 8.369 8.369 8.914 -0.545 RESID 66 (H): N 121.236 121.236 119.564 1.672 RESID 66 (H): HA 4.545 4.545 4.428 0.117 RESID 66 (H): CA 59.256 59.256 59.738 -0.482 RESID 66 (H): CB 28.619 28.619 29.668 -1.049 RESID 66 (H): H 8.758 8.758 8.502 0.256 RESID 67 (I): N 120.137 120.137 118.915 1.222 RESID 67 (I): HA 4.372 4.372 4.050 0.322 RESID 67 (I): CA 63.961 63.961 63.455 0.506 RESID 67 (I): CB 37.935 37.935 36.409 1.526 RESID 67 (I): H 7.849 7.849 8.501 -0.652 RESID 68 (T): N 104.067 104.067 108.947 -4.880 RESID 68 (T): HA 4.397 4.397 4.434 -0.037 RESID 68 (T): CA 61.343 61.343 61.503 -0.160 RESID 68 (T): CB 68.473 68.473 69.102 -0.629 RESID 68 (T): H 7.168 7.168 7.640 -0.472 RESID 69 (G): N 107.308 107.308 110.117 -2.809 RESID 69 (G): CA 46.665 46.665 46.327 0.338 RESID 69 (G): H 7.169 7.169 7.662 -0.493 RESID 70 (D): N 114.629 114.629 119.989 -5.360 RESID 70 (D): HA 4.734 4.734 4.692 0.042 RESID 70 (D): CA 54.627 54.627 54.339 0.288 RESID 70 (D): CB 44.451 44.451 41.387 3.064 RESID 70 (D): H 7.644 7.644 7.703 -0.059 RESID 71 (A): N 118.917 118.917 117.914 1.003 RESID 71 (A): HA 5.062 5.062 4.964 0.098 RESID 71 (A): CA 51.498 51.498 51.155 0.343 RESID 71 (A): CB 21.994 21.994 21.593 0.401 RESID 71 (A): H 7.529 7.529 7.357 0.172 RESID 72 (I): N 110.818 110.818 113.448 -2.630 RESID 72 (I): HA 5.249 5.249 4.545 0.704 RESID 72 (I): CA 58.821 58.821 60.551 -1.730 RESID 72 (I): CB 43.709 43.709 42.105 1.605 RESID 72 (I): H 8.449 8.449 8.770 -0.321 RESID 73 (D): N 117.790 117.790 121.666 -3.876 RESID 73 (D): HA 6.094 6.094 5.447 0.647 RESID 73 (D): CA 52.090 52.090 53.582 -1.492 RESID 73 (D): CB 42.655 42.655 45.214 -2.558 RESID 73 (D): H 8.442 8.442 9.043 -0.601 RESID 74 (F): N 122.479 122.479 122.546 -0.067 RESID 74 (F): HA 6.173 6.173 5.276 0.897 RESID 74 (F): CA 54.775 54.775 55.540 -0.765 RESID 74 (F): CB 44.115 44.115 42.504 1.611 RESID 74 (F): H 9.463 9.463 8.193 1.270 RESID 75 (A): N 118.862 118.862 121.666 -2.804 RESID 75 (A): HA 4.453 4.453 4.454 -0.001 RESID 75 (A): CA 50.134 50.134 48.767 1.367 RESID 75 (A): CB 21.020 21.020 21.321 -0.301 RESID 75 (A): H 8.575 8.575 8.993 -0.418 RESID 76 (P): HA 4.466 4.466 4.810 -0.344 RESID 76 (P): CA 62.353 62.353 62.991 -0.638 RESID 76 (P): CB 32.135 32.135 31.420 0.715 RESID 77 (Y): N 126.211 126.211 126.053 0.158 RESID 77 (Y): HA 4.835 4.835 4.585 0.250 RESID 77 (Y): CA 56.830 56.830 59.016 -2.186 RESID 77 (Y): CB 40.384 40.384 40.714 -0.330 RESID 77 (Y): H 8.357 8.357 8.453 -0.096 RESID 78 (I): N 124.613 124.613 124.150 0.463 RESID 78 (I): HA 4.210 4.210 4.253 -0.043 RESID 78 (I): CA 59.941 59.941 60.597 -0.656 RESID 78 (I): CB 40.652 40.652 41.618 -0.966 RESID 78 (I): H 8.334 8.334 8.904 -0.570 RESID 79 (N): N 126.361 126.361 126.611 -0.250 RESID 79 (N): HA 4.339 4.339 4.405 -0.066 RESID 79 (N): CA 53.937 53.937 53.479 0.458 RESID 79 (N): CB 36.887 36.887 37.777 -0.890 RESID 79 (N): H 9.444 9.444 9.164 0.280 RESID 80 (G): N 102.068 102.068 102.485 -0.417 RESID 80 (G): CA 45.663 45.663 45.820 -0.157 RESID 80 (G): H 8.240 8.240 8.825 -0.585 RESID 81 (K): N 117.260 117.260 118.142 -0.882 RESID 81 (K): HA 4.534 4.534 4.390 0.144 RESID 81 (K): CA 54.226 54.226 53.213 1.013 RESID 81 (K): CB 35.655 35.655 35.564 0.091 RESID 81 (K): H 7.046 7.046 7.459 -0.413 RESID 82 (I): N 122.347 122.347 121.054 1.293 RESID 82 (I): HA 4.091 4.091 3.403 0.688 RESID 82 (I): CA 62.621 62.621 62.305 0.316 RESID 82 (I): CB 37.833 37.833 37.922 -0.089 RESID 82 (I): H 8.418 8.418 8.273 0.145 RESID 83 (D): N 128.498 128.498 126.580 1.918 RESID 83 (D): HA 4.808 4.808 4.693 0.115 RESID 83 (D): CA 51.619 51.619 52.995 -1.376 RESID 83 (D): CB 41.079 41.079 40.634 0.445 RESID 83 (D): H 8.028 8.028 8.244 -0.216 RESID 84 (W): N 121.807 121.807 124.264 -2.457 RESID 84 (W): HA 4.574 4.574 4.489 0.085 RESID 84 (W): CA 58.456 58.456 58.440 0.016 RESID 84 (W): CB 30.177 30.177 30.723 -0.546 RESID 84 (W): H 8.081 8.081 8.167 -0.086 RESID 85 (N): N 113.227 113.227 115.936 -2.709 RESID 85 (N): HA 4.975 4.975 4.710 0.265 RESID 85 (N): CA 53.430 53.430 54.174 -0.744 RESID 85 (N): CB 40.162 40.162 39.234 0.928 RESID 85 (N): H 8.386 8.386 8.239 0.147 RESID 86 (D): N 118.821 118.821 122.647 -3.826 RESID 86 (D): HA 4.813 4.813 4.587 0.226 RESID 86 (D): CA 52.255 52.255 54.658 -2.403 RESID 86 (D): CB 37.613 37.613 40.093 -2.480 RESID 86 (D): H 7.405 7.405 8.020 -0.615 RESID 87 (L): N 127.177 127.177 124.271 2.906 RESID 87 (L): HA 4.055 4.055 3.907 0.148 RESID 87 (L): CA 58.321 58.321 57.147 1.174 RESID 87 (L): CB 40.887 40.887 41.975 -1.088 RESID 87 (L): H 8.274 8.274 7.826 0.448 RESID 88 (E): N 114.132 114.132 118.496 -4.364 RESID 88 (E): HA 3.938 3.938 2.782 1.156 RESID 88 (E): CA 59.437 59.437 58.689 0.748 RESID 88 (E): CB 27.987 27.987 28.936 -0.949 RESID 88 (E): H 8.257 8.257 8.305 -0.048 RESID 89 (A): N 122.075 122.075 119.218 2.857 RESID 89 (A): HA 3.799 3.799 4.251 -0.452 RESID 89 (A): CA 54.703 54.703 53.673 1.030 RESID 89 (A): CB 17.635 17.635 18.668 -1.033 RESID 89 (A): H 7.418 7.418 7.261 0.158 RESID 90 (F): N 116.551 116.551 121.249 -4.698 RESID 90 (F): HA 4.025 4.025 4.079 -0.054 RESID 90 (F): CA 64.150 64.150 60.697 3.453 RESID 90 (F): CB 38.965 38.965 38.446 0.519 RESID 90 (F): H 7.777 7.777 7.108 0.669 RESID 91 (W): N 119.390 119.390 117.520 1.870 RESID 91 (W): HA 4.578 4.578 4.030 0.548 RESID 91 (W): CA 59.217 59.217 58.076 1.141 RESID 91 (W): CB 29.802 29.802 27.288 2.514 RESID 91 (W): H 7.821 7.821 7.499 0.322 RESID 92 (A): N 121.275 121.275 123.601 -2.326 RESID 92 (A): HA 4.124 4.124 4.357 -0.233 RESID 92 (A): CA 55.229 55.229 54.677 0.552 RESID 92 (A): CB 18.870 18.870 18.350 0.520 RESID 92 (A): H 8.242 8.242 6.940 1.302 RESID 93 (V): N 120.454 120.454 118.804 1.650 RESID 93 (V): HA 3.600 3.600 3.834 -0.234 RESID 93 (V): CA 66.424 66.424 66.092 0.332 RESID 93 (V): CB 30.676 30.676 31.734 -1.058 RESID 93 (V): H 8.259 8.259 7.908 0.351 RESID 94 (K): N 122.098 122.098 120.365 1.733 RESID 94 (K): HA 3.690 3.690 3.833 -0.143 RESID 94 (K): CA 60.959 60.959 59.901 1.058 RESID 94 (K): CB 31.484 31.484 31.707 -0.223 RESID 94 (K): H 8.382 8.382 7.885 0.497 RESID 95 (K): N 118.030 118.030 118.749 -0.719 RESID 95 (K): HA 3.958 3.958 4.172 -0.214 RESID 95 (K): CA 59.212 59.212 58.935 0.277 RESID 95 (K): CB 31.219 31.219 32.265 -1.046 RESID 95 (K): H 7.957 7.957 7.572 0.385 RESID 96 (A): N 124.359 124.359 120.902 3.457 RESID 96 (A): HA 4.229 4.229 4.240 -0.011 RESID 96 (A): CA 55.422 55.422 54.835 0.587 RESID 96 (A): CB 17.148 17.148 18.270 -1.122 RESID 96 (A): H 7.668 7.668 8.396 -0.728 RESID 97 (F): N 117.446 117.446 119.119 -1.673 RESID 97 (F): HA 3.883 3.883 4.181 -0.298 RESID 97 (F): CA 63.187 63.187 61.973 1.214 RESID 97 (F): CB 40.401 40.401 39.221 1.180 RESID 97 (F): H 8.369 8.369 8.230 0.139 RESID 98 (E): N 119.148 119.148 118.581 0.567 RESID 98 (E): HA 4.140 4.140 3.935 0.205 RESID 98 (E): CA 59.610 59.610 58.743 0.867 RESID 98 (E): CB 29.444 29.444 29.119 0.325 RESID 98 (E): H 8.821 8.821 8.067 0.754 RESID 99 (Q): N 120.727 120.727 118.441 2.286 RESID 99 (Q): HA 4.061 4.061 4.175 -0.114 RESID 99 (Q): CA 59.130 59.130 58.047 1.083 RESID 99 (Q): CB 27.524 27.524 28.647 -1.123 RESID 99 (Q): H 8.436 8.436 7.776 0.660 RESID 100 (A): N 122.603 122.603 122.633 -0.030 RESID 100 (A): HA 3.886 3.886 4.084 -0.198 RESID 100 (A): CA 55.399 55.399 55.055 0.344 RESID 100 (A): CB 19.472 19.472 18.176 1.296 RESID 100 (A): H 8.433 8.433 8.385 0.048 RESID 101 (G): N 104.253 104.253 105.369 -1.116 RESID 101 (G): CA 47.843 47.843 46.673 1.170 RESID 101 (G): H 9.035 9.035 7.947 1.088 RESID 102 (K): N 121.912 121.912 121.786 0.126 RESID 102 (K): HA 4.116 4.116 3.988 0.128 RESID 102 (K): CA 59.314 59.314 59.544 -0.230 RESID 102 (K): CB 32.179 32.179 32.478 -0.299 RESID 102 (K): H 7.928 7.928 7.447 0.481 RESID 103 (E): N 119.382 119.382 118.441 0.941 RESID 103 (E): HA 3.989 3.989 4.157 -0.168 RESID 103 (E): CA 59.093 59.093 58.175 0.918 RESID 103 (E): CB 30.127 30.127 29.557 0.570 RESID 103 (E): H 8.406 8.406 7.660 0.746 RESID 104 (L): N 115.551 115.551 118.672 -3.121 RESID 104 (L): HA 4.360 4.360 4.075 0.285 RESID 104 (L): CA 55.185 55.185 55.853 -0.668 RESID 104 (L): CB 43.105 43.105 42.240 0.865 RESID 104 (L): H 7.999 7.999 8.258 -0.259 RESID 105 (G): N 110.561 110.561 104.833 5.728 RESID 105 (G): CA 46.480 46.480 45.007 1.473 RESID 105 (G): H 7.898 7.898 7.664 0.234 RESID 106 (I): N 121.745 121.745 121.354 0.391 RESID 106 (I): HA 4.227 4.227 3.959 0.268 RESID 106 (I): CA 59.717 59.717 61.600 -1.883 RESID 106 (I): CB 41.096 41.096 38.678 2.418 RESID 106 (I): H 8.428 8.428 7.690 0.738 RESID 107 (K): N 127.736 127.736 127.785 -0.049 RESID 107 (K): HA 4.275 4.275 4.137 0.138 RESID 107 (K): CA 57.224 57.224 57.316 -0.092 RESID 107 (K): CB 32.752 32.752 32.213 0.539 RESID 107 (K): H 8.489 8.489 8.449 0.040 RESID 108 (L): N 122.881 122.881 124.996 -2.115 RESID 108 (L): HA 5.235 5.235 4.392 0.843 RESID 108 (L): CA 53.287 53.287 55.065 -1.778 RESID 108 (L): CB 47.016 47.016 43.979 3.037 RESID 108 (L): H 8.049 8.049 8.251 -0.202 RESID 109 (R): N 120.726 120.726 124.835 -4.109 RESID 109 (R): HA 4.438 4.438 4.146 0.292 RESID 109 (R): CA 55.193 55.193 55.942 -0.749 RESID 109 (R): CB 33.519 33.519 34.490 -0.971 RESID 109 (R): H 8.736 8.736 8.072 0.664 RESID 110 (F): N 121.516 121.516 118.717 2.799 RESID 110 (F): HA 5.303 5.303 4.724 0.579 RESID 110 (F): CA 56.644 56.644 56.318 0.326 RESID 110 (F): CB 40.602 40.602 39.361 1.241 RESID 110 (F): H 8.707 8.707 8.090 0.617 RESID 111 (G): N 108.992 108.992 109.089 -0.097 RESID 111 (G): CA 45.604 45.604 44.749 0.855 RESID 111 (G): H 7.819 7.819 8.573 -0.754 RESID 112 (A): N 111.448 111.448 126.715 -15.267 RESID 112 (A): HA 3.858 3.858 4.436 -0.578 RESID 112 (A): CA 52.083 52.083 53.193 -1.110 RESID 112 (A): CB 18.655 18.655 19.559 -0.904 RESID 112 (A): H 7.945 7.945 8.179 -0.234 RESID 113 (D): N 106.770 106.770 117.788 -11.018 RESID 113 (D): HA 5.157 5.157 4.630 0.527 RESID 113 (D): CA 52.285 52.285 54.708 -2.423 RESID 113 (D): CB 41.465 41.465 40.861 0.604 RESID 113 (D): H 7.000 7.000 8.615 -1.615 RESID 114 (W): N 119.829 119.829 121.617 -1.788 RESID 114 (W): HA 4.184 4.184 4.188 -0.004 RESID 114 (W): CA 61.455 61.455 61.185 0.270 RESID 114 (W): CB 26.427 26.427 28.729 -2.302 RESID 114 (W): H 7.589 7.589 8.561 -0.972 RESID 115 (N): N 117.900 117.900 116.070 1.830 RESID 115 (N): HA 4.548 4.548 4.643 -0.095 RESID 115 (N): CA 55.955 55.955 55.413 0.543 RESID 115 (N): CB 36.818 36.818 37.221 -0.403 RESID 115 (N): H 9.503 9.503 8.595 0.908 RESID 116 (A): N 123.758 123.758 120.405 3.353 RESID 116 (A): HA 4.181 4.181 4.127 0.054 RESID 116 (A): CA 53.111 53.111 53.323 -0.212 RESID 116 (A): CB 16.596 16.596 18.543 -1.947 RESID 116 (A): H 8.079 8.079 7.787 0.292 RESID 117 (S): N 116.009 116.009 113.354 2.655 RESID 117 (S): HA 4.417 4.417 4.022 0.395 RESID 117 (S): CA 59.433 59.433 60.821 -1.388 RESID 117 (S): CB 65.026 65.026 63.233 1.792 RESID 117 (S): H 9.460 9.460 7.903 1.557 RESID 118 (G): N 115.031 115.031 107.995 7.036 RESID 118 (G): CA 45.197 45.197 44.939 0.258 RESID 118 (G): H 10.733 10.733 7.527 3.206 RESID 119 (D): N 116.435 116.435 121.509 -5.074 RESID 119 (D): HA 4.590 4.590 4.709 -0.119 RESID 119 (D): CA 53.181 53.181 54.069 -0.888 RESID 119 (D): CB 43.864 43.864 42.569 1.296 RESID 119 (D): H 7.770 7.770 8.191 -0.421 RESID 120 (Y): N 120.253 120.253 121.292 -1.039 RESID 120 (Y): HA 6.088 6.088 4.566 1.522 RESID 120 (Y): CA 56.003 56.003 59.125 -3.122 RESID 120 (Y): CB 40.371 40.371 37.516 2.855 RESID 120 (Y): H 6.801 6.801 8.875 -2.074 RESID 121 (H): HA 4.537 4.537 4.571 -0.034 RESID 121 (H): CA 59.002 59.002 58.359 0.643 RESID 121 (H): CB 27.950 27.950 30.942 -2.992 RESID 122 (D): N 111.622 111.622 119.017 -7.395 RESID 122 (D): HA 4.815 4.815 4.706 0.109 RESID 122 (D): CA 51.612 51.612 55.372 -3.760 RESID 122 (D): CB 36.980 36.980 41.574 -4.593 RESID 122 (D): H 8.154 8.154 8.685 -0.531 RESID 124 (I): N 119.763 119.763 120.075 -0.312 RESID 124 (I): HA 3.843 3.843 3.986 -0.143 RESID 124 (I): CA 64.714 64.714 64.118 0.596 RESID 124 (I): CB 36.859 36.859 38.379 -1.520 RESID 124 (I): H 7.639 7.639 8.563 -0.924 RESID 125 (K): N 121.010 121.010 118.667 2.343 RESID 125 (K): HA 4.109 4.109 4.170 -0.061 RESID 125 (K): CA 59.241 59.241 58.156 1.085 RESID 125 (K): CB 31.985 31.985 31.661 0.324 RESID 125 (K): H 7.739 7.739 8.304 -0.565 RESID 126 (R): N 115.276 115.276 118.541 -3.265 RESID 126 (R): HA 4.338 4.338 4.272 0.066 RESID 126 (R): CA 57.189 57.189 55.707 1.482 RESID 126 (R): CB 31.015 31.015 30.480 0.535 RESID 126 (R): H 7.904 7.904 7.680 0.224 RESID 127 (G): N 107.767 107.767 109.218 -1.451 RESID 127 (G): CA 45.822 45.822 45.813 0.009 RESID 127 (G): H 7.912 7.912 8.172 -0.260 RESID 128 (T): N 107.570 107.570 111.100 -3.530 RESID 128 (T): HA 4.252 4.252 4.364 -0.112 RESID 128 (T): CA 60.620 60.620 60.058 0.562 RESID 128 (T): CB 69.224 69.224 70.757 -1.533 RESID 128 (T): H 8.121 8.121 7.286 0.835 RESID 129 (Y): N 123.143 123.143 119.109 4.034 RESID 129 (Y): HA 4.173 4.173 4.637 -0.464 RESID 129 (Y): CA 61.448 61.448 56.926 4.522 RESID 129 (Y): CB 38.796 38.796 38.400 0.396 RESID 129 (Y): H 7.209 7.209 8.451 -1.242 RESID 130 (D): N 117.930 117.930 123.537 -5.607 RESID 130 (D): HA 4.641 4.641 4.463 0.178 RESID 130 (D): CA 53.440 53.440 56.270 -2.830 RESID 130 (D): CB 43.221 43.221 41.162 2.059 RESID 130 (D): H 8.216 8.216 7.526 0.690 RESID 132 (G): N 107.481 107.481 109.813 -2.332 RESID 132 (G): CA 44.013 44.013 44.830 -0.816 RESID 132 (G): H 8.304 8.304 7.588 0.716 RESID 133 (H): N 117.609 117.609 122.351 -4.742 RESID 133 (H): HA 5.430 5.430 4.473 0.957 RESID 133 (H): CA 57.155 57.155 57.020 0.134 RESID 133 (H): CB 31.667 31.667 29.483 2.184 RESID 133 (H): H 6.942 6.942 7.374 -0.432 RESID 134 (V): N 133.201 133.201 122.449 10.752 RESID 134 (V): HA 4.254 4.254 4.619 -0.365 RESID 134 (V): CA 61.676 61.676 61.065 0.611 RESID 134 (V): CB 34.775 34.775 33.590 1.185 RESID 134 (V): H 9.127 9.127 8.161 0.966 RESID 135 (E): N 119.904 119.904 124.323 -4.419 RESID 135 (E): HA 5.458 5.458 4.851 0.607 RESID 135 (E): CA 52.126 52.126 53.569 -1.443 RESID 135 (E): CB 34.550 34.550 33.249 1.301 RESID 135 (E): H 8.501 8.501 8.269 0.232 RESID 136 (L): N 119.357 119.357 122.028 -2.671 RESID 136 (L): HA 4.432 4.432 4.362 0.070 RESID 136 (L): CA 54.772 54.772 56.229 -1.457 RESID 136 (L): CB 42.524 42.524 42.487 0.037 RESID 136 (L): H 8.280 8.280 8.335 -0.055 N HA C CA CB H RESID 4 (K): -3.521 0.405 ----- 1.017 0.820 1.234 RESID 5 (F): 3.438 0.399 ----- 1.425 1.025 0.842 RESID 6 (G): -3.454 ----- ----- -0.758 ----- 0.139 RESID 7 (K): -1.177 -0.362 ----- 0.215 0.023 0.096 RESID 8 (N): 2.080 -0.093 ----- 0.715 -1.022 0.576 RESID 9 (S): 0.782 0.083 ----- 0.667 -0.206 -0.182 RESID 10 (E): 0.816 -0.119 ----- 0.056 -0.647 -0.365 RESID 11 (K): -0.097 -0.014 ----- 0.701 -0.286 0.502 RESID 12 (Q): -4.124 0.084 ----- -1.724 -0.250 -0.415 RESID 13 (L): 3.734 -0.385 ----- 0.678 1.798 0.656 RESID 14 (A): -4.370 -0.130 ----- -0.916 -0.779 -0.363 RESID 15 (T): -8.124 -0.010 ----- -0.362 0.391 -0.290 RESID 16 (V): -9.262 1.094 ----- -4.035 0.382 -0.054 RESID 17 (K): -6.936 -0.110 ----- -2.755 0.613 0.203 RESID 18 (P): ----- -0.350 ----- 2.810 -0.200 ----- RESID 19 (E): -0.250 -0.405 ----- 4.385 0.000 0.998 RESID 20 (L): -0.670 0.294 ----- -1.801 1.244 -0.747 RESID 21 (Q): 0.207 -0.135 ----- 1.481 -0.018 -0.588 RESID 22 (K): -3.660 -0.026 ----- 0.166 0.502 -0.076 RESID 23 (V): -0.686 0.012 ----- 0.337 0.660 0.221 RESID 24 (A): -0.174 0.568 ----- 0.082 -0.361 0.842 RESID 25 (R): -3.801 0.026 ----- 0.812 -0.949 -0.068 RESID 26 (R): 0.997 0.211 ----- -2.046 -1.206 -0.428 RESID 27 (A): -0.995 -0.382 ----- 0.245 -1.926 0.463 RESID 28 (L): -1.052 -0.154 ----- -0.497 -1.690 -0.363 RESID 29 (E): -2.859 -0.125 ----- 0.432 -0.560 -0.407 RESID 30 (L): -1.764 0.255 ----- -1.414 2.020 -0.892 RESID 31 (S): 1.480 0.211 ----- -1.790 1.357 -0.219 RESID 32 (P): ----- 0.358 ----- -0.419 -0.344 ----- RESID 33 (Y): -2.822 -0.056 ----- 1.179 1.980 0.290 RESID 34 (D): 4.969 -1.048 ----- -2.026 -4.111 -0.177 RESID 35 (F): 3.037 -0.408 ----- -0.402 -2.046 -0.802 RESID 36 (T): -4.522 0.210 ----- -1.000 1.593 0.005 RESID 37 (I): -4.482 0.495 ----- -3.960 -2.878 -0.760 RESID 38 (V): -1.865 -0.240 ----- 0.018 -0.313 -0.160 RESID 39 (Q): -1.990 -0.718 ----- 1.087 0.357 -0.845 RESID 40 (G): 5.459 ----- ----- 0.397 ----- -0.587 RESID 41 (I): 12.728 0.206 ----- 2.287 -3.343 1.058 RESID 42 (R): -3.746 -0.022 ----- -0.140 2.507 -1.395 RESID 43 (T): -1.434 -0.083 ----- -0.070 0.763 0.151 RESID 44 (V): 5.137 -0.236 ----- -0.227 0.658 0.187 RESID 45 (A): 4.499 -0.178 ----- -0.146 -0.650 0.346 RESID 46 (Q): -2.472 0.083 ----- -1.817 0.424 -0.280 RESID 47 (S): 1.774 0.069 ----- -1.574 0.859 0.441 RESID 48 (A): 1.692 -0.099 ----- -0.362 -0.387 0.168 RESID 49 (Q): -0.009 0.158 ----- -1.168 0.459 0.204 RESID 50 (N): -0.314 0.241 ----- -3.140 -0.069 0.096 RESID 51 (I): 3.915 0.090 ----- -1.868 0.807 0.505 RESID 52 (A): 5.874 0.149 ----- -0.575 0.589 0.233 RESID 53 (N): -0.135 0.206 ----- -2.335 -0.269 0.352 RESID 54 (G): 3.482 ----- ----- 0.434 ----- 0.074 RESID 55 (T): -4.397 -0.440 ----- 1.418 -0.134 0.395 RESID 56 (S): -6.275 -0.118 ----- -1.289 0.382 -0.844 RESID 57 (F): 0.056 0.240 ----- -2.724 -0.085 -0.225 RESID 58 (L): 1.979 -0.317 ----- 0.986 1.403 0.109 RESID 59 (K): 0.492 0.102 ----- -1.262 1.217 0.593 RESID 60 (D): -1.496 -0.018 ----- 0.697 -0.397 -0.167 RESID 61 (P): ----- -0.178 ----- 0.234 1.504 ----- RESID 62 (S): -0.202 -0.272 ----- 2.158 -0.785 0.143 RESID 63 (K): 1.456 0.075 ----- -0.913 -3.170 0.031 RESID 65 (K): 5.491 -0.456 ----- 7.674 -0.488 -0.545 RESID 66 (H): 1.672 0.117 ----- -0.482 -1.049 0.256 RESID 67 (I): 1.222 0.322 ----- 0.506 1.526 -0.652 RESID 68 (T): -4.880 -0.037 ----- -0.160 -0.629 -0.472 RESID 69 (G): -2.809 ----- ----- 0.338 ----- -0.493 RESID 70 (D): -5.360 0.042 ----- 0.288 3.064 -0.059 RESID 71 (A): 1.003 0.098 ----- 0.343 0.401 0.172 RESID 72 (I): -2.630 0.704 ----- -1.730 1.605 -0.321 RESID 73 (D): -3.876 0.647 ----- -1.492 -2.558 -0.601 RESID 74 (F): -0.067 0.897 ----- -0.765 1.611 1.270 RESID 75 (A): -2.804 -0.001 ----- 1.367 -0.301 -0.418 RESID 76 (P): ----- -0.344 ----- -0.638 0.715 ----- RESID 77 (Y): 0.158 0.250 ----- -2.186 -0.330 -0.096 RESID 78 (I): 0.463 -0.043 ----- -0.656 -0.966 -0.570 RESID 79 (N): -0.250 -0.066 ----- 0.458 -0.890 0.280 RESID 80 (G): -0.417 ----- ----- -0.157 ----- -0.585 RESID 81 (K): -0.882 0.144 ----- 1.013 0.091 -0.413 RESID 82 (I): 1.293 0.688 ----- 0.316 -0.089 0.145 RESID 83 (D): 1.918 0.115 ----- -1.376 0.445 -0.216 RESID 84 (W): -2.457 0.085 ----- 0.016 -0.546 -0.086 RESID 85 (N): -2.709 0.265 ----- -0.744 0.928 0.147 RESID 86 (D): -3.826 0.226 ----- -2.403 -2.480 -0.615 RESID 87 (L): 2.906 0.148 ----- 1.174 -1.088 0.448 RESID 88 (E): -4.364 1.156 ----- 0.748 -0.949 -0.048 RESID 89 (A): 2.857 -0.452 ----- 1.030 -1.033 0.158 RESID 90 (F): -4.698 -0.054 ----- 3.453 0.519 0.669 RESID 91 (W): 1.870 0.548 ----- 1.141 2.514 0.322 RESID 92 (A): -2.326 -0.233 ----- 0.552 0.520 1.302 RESID 93 (V): 1.650 -0.234 ----- 0.332 -1.058 0.351 RESID 94 (K): 1.733 -0.143 ----- 1.058 -0.223 0.497 RESID 95 (K): -0.719 -0.214 ----- 0.277 -1.046 0.385 RESID 96 (A): 3.457 -0.011 ----- 0.587 -1.122 -0.728 RESID 97 (F): -1.673 -0.298 ----- 1.214 1.180 0.139 RESID 98 (E): 0.567 0.205 ----- 0.867 0.325 0.754 RESID 99 (Q): 2.286 -0.114 ----- 1.083 -1.123 0.660 RESID 100 (A): -0.030 -0.198 ----- 0.344 1.296 0.048 RESID 101 (G): -1.116 ----- ----- 1.170 ----- 1.088 RESID 102 (K): 0.126 0.128 ----- -0.230 -0.299 0.481 RESID 103 (E): 0.941 -0.168 ----- 0.918 0.570 0.746 RESID 104 (L): -3.121 0.285 ----- -0.668 0.865 -0.259 RESID 105 (G): 5.728 ----- ----- 1.473 ----- 0.234 RESID 106 (I): 0.391 0.268 ----- -1.883 2.418 0.738 RESID 107 (K): -0.049 0.138 ----- -0.092 0.539 0.040 RESID 108 (L): -2.115 0.843 ----- -1.778 3.037 -0.202 RESID 109 (R): -4.109 0.292 ----- -0.749 -0.971 0.664 RESID 110 (F): 2.799 0.579 ----- 0.326 1.241 0.617 RESID 111 (G): -0.097 ----- ----- 0.855 ----- -0.754 RESID 112 (A): -15.267 -0.578 ----- -1.110 -0.904 -0.234 RESID 113 (D): -11.018 0.527 ----- -2.423 0.604 -1.615 RESID 114 (W): -1.788 -0.004 ----- 0.270 -2.302 -0.972 RESID 115 (N): 1.830 -0.095 ----- 0.543 -0.403 0.908 RESID 116 (A): 3.353 0.054 ----- -0.212 -1.947 0.292 RESID 117 (S): 2.655 0.395 ----- -1.388 1.792 1.557 RESID 118 (G): 7.036 ----- ----- 0.258 ----- 3.206 RESID 119 (D): -5.074 -0.119 ----- -0.888 1.296 -0.421 RESID 120 (Y): -1.039 1.522 ----- -3.122 2.855 -2.074 RESID 121 (H): ----- -0.034 ----- 0.643 -2.992 ----- RESID 122 (D): -7.395 0.109 ----- -3.760 -4.593 -0.531 RESID 124 (I): -0.312 -0.143 ----- 0.596 -1.520 -0.924 RESID 125 (K): 2.343 -0.061 ----- 1.085 0.324 -0.565 RESID 126 (R): -3.265 0.066 ----- 1.482 0.535 0.224 RESID 127 (G): -1.451 ----- ----- 0.009 ----- -0.260 RESID 128 (T): -3.530 -0.112 ----- 0.562 -1.533 0.835 RESID 129 (Y): 4.034 -0.464 ----- 4.522 0.396 -1.242 RESID 130 (D): -5.607 0.178 ----- -2.830 2.059 0.690 RESID 132 (G): -2.332 ----- ----- -0.816 ----- 0.716 RESID 133 (H): -4.742 0.957 ----- 0.134 2.184 -0.432 RESID 134 (V): 10.752 -0.365 ----- 0.611 1.185 0.966 RESID 135 (E): -4.419 0.607 ----- -1.443 1.301 0.232 RESID 136 (L): -2.671 0.070 ----- -1.457 0.037 -0.055 DATA CS_STAT_INFO N RMS: 3.902 ppm Count: 126 Average Difference: 0.639 +/- 3.864 ppm DATA CS_STAT_INFO HA RMS: 0.388 ppm Count: 140 Average Difference: -0.088 +/- 0.379 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.637 ppm Count: 131 Average Difference: 0.133 +/- 1.638 ppm DATA CS_STAT_INFO CB RMS: 1.424 ppm Count: 120 Average Difference: -0.021 +/- 1.430 ppm DATA CS_STAT_INFO HN RMS: 0.673 ppm Count: 126 Average Difference: -0.042 +/- 0.675 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (F): N 121.785 121.785 126.188 -4.403 RESID 3 (F): HA 4.792 4.792 4.046 0.746 RESID 3 (F): CA 56.407 56.407 59.479 -3.072 RESID 3 (F): CB 40.111 40.111 39.396 0.715 RESID 3 (F): H 8.534 8.534 7.883 0.651 RESID 4 (K): N 119.409 119.409 123.241 -3.832 RESID 4 (K): HA 4.452 4.452 4.034 0.418 RESID 4 (K): CA 54.774 54.774 54.088 0.686 RESID 4 (K): CB 35.710 35.710 35.513 0.197 RESID 4 (K): H 8.367 8.367 7.039 1.328 RESID 5 (F): N 124.495 124.495 121.624 2.871 RESID 5 (F): HA 4.873 4.873 4.423 0.450 RESID 5 (F): CA 58.636 58.636 57.118 1.518 RESID 5 (F): CB 39.217 39.217 37.828 1.389 RESID 5 (F): H 8.603 8.603 7.846 0.757 RESID 6 (G): N 108.622 108.622 110.526 -1.904 RESID 6 (G): CA 43.819 43.819 44.412 -0.593 RESID 6 (G): H 8.559 8.559 8.094 0.465 RESID 7 (K): N 119.341 119.341 119.904 -0.563 RESID 7 (K): HA 3.958 3.958 4.018 -0.060 RESID 7 (K): CA 60.087 60.087 59.634 0.453 RESID 7 (K): CB 32.399 32.399 32.514 -0.115 RESID 7 (K): H 8.692 8.692 8.595 0.097 RESID 8 (N): N 118.555 118.555 117.266 1.289 RESID 8 (N): HA 4.551 4.551 4.596 -0.045 RESID 8 (N): CA 56.776 56.776 55.806 0.970 RESID 8 (N): CB 36.961 36.961 37.907 -0.946 RESID 8 (N): H 9.185 9.185 8.446 0.739 RESID 9 (S): N 118.632 118.632 117.062 1.570 RESID 9 (S): HA 4.283 4.283 4.118 0.165 RESID 9 (S): CA 62.790 62.790 62.291 0.499 RESID 9 (S): CB 62.790 62.790 62.914 -0.124 RESID 9 (S): H 8.076 8.076 8.234 -0.158 RESID 10 (E): N 120.882 120.882 119.970 0.912 RESID 10 (E): HA 3.977 3.977 4.038 -0.061 RESID 10 (E): CA 59.409 59.409 59.238 0.171 RESID 10 (E): CB 28.556 28.556 29.191 -0.635 RESID 10 (E): H 8.351 8.351 8.747 -0.396 RESID 11 (K): N 120.030 120.030 119.723 0.307 RESID 11 (K): HA 4.056 4.056 4.107 -0.051 RESID 11 (K): CA 59.477 59.477 58.719 0.758 RESID 11 (K): CB 32.032 32.032 32.394 -0.362 RESID 11 (K): H 7.937 7.937 7.433 0.504 RESID 12 (Q): N 114.749 114.749 118.960 -4.211 RESID 12 (Q): HA 4.147 4.147 4.105 0.042 RESID 12 (Q): CA 57.373 57.373 58.717 -1.344 RESID 12 (Q): CB 28.511 28.511 28.553 -0.042 RESID 12 (Q): H 7.562 7.562 8.057 -0.495 RESID 13 (L): N 121.751 121.751 118.518 3.233 RESID 13 (L): HA 3.880 3.880 4.260 -0.380 RESID 13 (L): CA 57.080 57.080 56.293 0.787 RESID 13 (L): CB 42.413 42.413 40.430 1.983 RESID 13 (L): H 8.725 8.725 8.210 0.515 RESID 14 (A): N 116.323 116.323 119.658 -3.335 RESID 14 (A): HA 4.070 4.070 4.310 -0.240 RESID 14 (A): CA 53.706 53.706 53.823 -0.117 RESID 14 (A): CB 18.020 18.020 18.940 -0.920 RESID 14 (A): H 7.574 7.574 7.472 0.102 RESID 15 (T): N 104.034 104.034 109.452 -5.418 RESID 15 (T): HA 4.431 4.431 4.407 0.024 RESID 15 (T): CA 62.381 62.381 61.109 1.272 RESID 15 (T): CB 70.327 70.327 69.772 0.555 RESID 15 (T): H 7.326 7.326 7.229 0.097 RESID 16 (V): N 112.438 112.438 122.112 -9.674 RESID 16 (V): HA 4.922 4.922 3.880 1.042 RESID 16 (V): CA 59.661 59.661 63.878 -4.217 RESID 16 (V): CB 32.989 32.989 33.035 -0.046 RESID 16 (V): H 7.164 7.164 7.292 -0.128 RESID 17 (K): N 120.729 120.729 128.525 -7.796 RESID 17 (K): HA 4.230 4.230 4.349 -0.119 RESID 17 (K): CA 55.486 55.486 57.976 -2.490 RESID 17 (K): CB 32.079 32.079 30.817 1.262 RESID 17 (K): H 8.907 8.907 8.706 0.201 RESID 18 (P): HA 4.130 4.130 4.476 -0.346 RESID 18 (P): CA 65.813 65.813 62.995 2.818 RESID 18 (P): CB 31.864 31.864 32.048 -0.184 RESID 19 (E): N 117.608 117.608 117.230 0.378 RESID 19 (E): HA 4.011 4.011 4.496 -0.485 RESID 19 (E): CA 61.031 61.031 56.415 4.616 RESID 19 (E): CB 29.117 29.117 29.246 -0.129 RESID 19 (E): H 9.714 9.714 8.706 1.008 RESID 20 (L): N 117.938 117.938 118.645 -0.707 RESID 20 (L): HA 4.258 4.258 4.005 0.253 RESID 20 (L): CA 56.261 56.261 57.863 -1.602 RESID 20 (L): CB 41.894 41.894 40.830 1.064 RESID 20 (L): H 7.188 7.188 7.838 -0.650 RESID 21 (Q): N 118.367 118.367 117.989 0.378 RESID 21 (Q): HA 3.831 3.831 3.948 -0.117 RESID 21 (Q): CA 60.100 60.100 58.547 1.553 RESID 21 (Q): CB 27.745 27.745 27.700 0.045 RESID 21 (Q): H 7.805 7.805 8.570 -0.765 RESID 22 (K): N 116.715 116.715 120.167 -3.452 RESID 22 (K): HA 3.962 3.962 3.957 0.005 RESID 22 (K): CA 59.816 59.816 59.439 0.377 RESID 22 (K): CB 32.520 32.520 32.019 0.501 RESID 22 (K): H 8.143 8.143 7.797 0.346 RESID 23 (V): N 118.397 118.397 119.366 -0.969 RESID 23 (V): HA 3.591 3.591 3.515 0.076 RESID 23 (V): CA 66.313 66.313 66.304 0.009 RESID 23 (V): CB 31.529 31.529 31.268 0.261 RESID 23 (V): H 7.715 7.715 7.488 0.227 RESID 24 (A): N 121.929 121.929 121.720 0.209 RESID 24 (A): HA 4.024 4.024 3.329 0.695 RESID 24 (A): CA 55.444 55.444 55.211 0.233 RESID 24 (A): CB 18.086 18.086 18.326 -0.240 RESID 24 (A): H 8.307 8.307 7.356 0.951 RESID 25 (R): N 114.491 114.491 118.674 -4.183 RESID 25 (R): HA 4.114 4.114 4.372 -0.258 RESID 25 (R): CA 60.717 60.717 59.849 0.868 RESID 25 (R): CB 29.257 29.257 30.211 -0.954 RESID 25 (R): H 8.224 8.224 8.569 -0.345 RESID 26 (R): N 119.944 119.944 118.765 1.179 RESID 26 (R): HA 4.223 4.223 3.998 0.225 RESID 26 (R): CA 57.097 57.097 59.232 -2.135 RESID 26 (R): CB 28.888 28.888 30.304 -1.416 RESID 26 (R): H 7.703 7.703 8.127 -0.424 RESID 27 (A): N 122.041 122.041 122.498 -0.457 RESID 27 (A): HA 3.611 3.611 3.913 -0.302 RESID 27 (A): CA 55.249 55.249 54.986 0.263 RESID 27 (A): CB 15.829 15.829 17.744 -1.915 RESID 27 (A): H 8.754 8.754 8.327 0.427 RESID 28 (L): N 117.421 117.421 119.198 -1.777 RESID 28 (L): HA 4.053 4.053 4.392 -0.339 RESID 28 (L): CA 57.757 57.757 58.117 -0.360 RESID 28 (L): CB 40.351 40.351 41.528 -1.177 RESID 28 (L): H 7.657 7.657 8.034 -0.377 RESID 29 (E): N 114.911 114.911 117.380 -2.469 RESID 29 (E): HA 4.023 4.023 4.174 -0.151 RESID 29 (E): CA 58.489 58.489 58.205 0.284 RESID 29 (E): CB 29.540 29.540 30.154 -0.614 RESID 29 (E): H 7.039 7.039 7.644 -0.605 RESID 30 (L): N 117.166 117.166 118.889 -1.723 RESID 30 (L): HA 4.281 4.281 3.998 0.283 RESID 30 (L): CA 55.266 55.266 56.746 -1.480 RESID 30 (L): CB 44.403 44.403 42.301 2.102 RESID 30 (L): H 7.353 7.353 8.186 -0.833 RESID 31 (S): N 116.260 116.260 114.303 1.957 RESID 31 (S): HA 4.557 4.557 4.262 0.295 RESID 31 (S): CA 55.723 55.723 57.399 -1.676 RESID 31 (S): CB 65.560 65.560 64.135 1.425 RESID 31 (S): H 7.742 7.742 7.832 -0.090 RESID 32 (P): HA 4.609 4.609 4.194 0.415 RESID 32 (P): CA 63.483 63.483 63.811 -0.328 RESID 32 (P): CB 31.236 31.236 31.542 -0.306 RESID 33 (Y): N 114.714 114.714 118.468 -3.754 RESID 33 (Y): HA 4.710 4.710 4.769 -0.059 RESID 33 (Y): CA 56.742 56.742 54.815 1.927 RESID 33 (Y): CB 41.506 41.506 39.682 1.824 RESID 33 (Y): H 7.727 7.727 7.436 0.291 RESID 34 (D): N 125.197 125.197 120.787 4.410 RESID 34 (D): HA 3.524 3.524 4.605 -1.081 RESID 34 (D): CA 52.353 52.353 54.552 -2.199 RESID 34 (D): CB 37.720 37.720 41.760 -4.040 RESID 34 (D): H 8.630 8.630 8.865 -0.235 RESID 35 (F): N 115.803 115.803 113.209 2.594 RESID 35 (F): HA 5.131 5.131 5.541 -0.410 RESID 35 (F): CA 55.839 55.839 56.405 -0.566 RESID 35 (F): CB 40.751 40.751 43.121 -2.370 RESID 35 (F): H 7.250 7.250 8.097 -0.847 RESID 36 (T): N 113.338 113.338 116.895 -3.557 RESID 36 (T): HA 4.769 4.769 4.047 0.722 RESID 36 (T): CA 58.833 58.833 59.612 -0.779 RESID 36 (T): CB 71.387 71.387 70.052 1.335 RESID 36 (T): H 9.026 9.026 8.820 0.206 RESID 37 (I): N 124.219 124.219 128.114 -3.895 RESID 37 (I): HA 4.676 4.676 4.544 0.132 RESID 37 (I): CA 58.395 58.395 61.187 -2.792 RESID 37 (I): CB 34.649 34.649 38.350 -3.701 RESID 37 (I): H 8.476 8.476 8.857 -0.381 RESID 38 (V): N 124.271 124.271 126.340 -2.069 RESID 38 (V): HA 3.981 3.981 4.281 -0.300 RESID 38 (V): CA 63.144 63.144 63.214 -0.070 RESID 38 (V): CB 32.658 32.658 33.151 -0.493 RESID 38 (V): H 8.640 8.640 8.628 0.012 RESID 39 (Q): N 115.210 115.210 115.601 -0.391 RESID 39 (Q): HA 4.378 4.378 4.532 -0.154 RESID 39 (Q): CA 56.197 56.197 55.014 1.183 RESID 39 (Q): CB 33.463 33.463 32.746 0.717 RESID 39 (Q): H 7.305 7.305 7.654 -0.349 RESID 40 (G): N 116.022 116.022 108.735 7.287 RESID 40 (G): CA 45.347 45.347 45.806 -0.459 RESID 40 (G): H 8.851 8.851 8.707 0.144 RESID 41 (I): N 132.358 132.358 121.557 10.801 RESID 41 (I): HA 4.715 4.715 4.550 0.165 RESID 41 (I): CA 61.575 61.575 59.140 2.435 RESID 41 (I): CB 38.774 38.774 41.755 -2.981 RESID 41 (I): H 8.776 8.776 8.191 0.585 RESID 42 (R): N 123.358 123.358 128.049 -4.691 RESID 42 (R): HA 4.725 4.725 4.556 0.169 RESID 42 (R): CA 54.576 54.576 55.360 -0.784 RESID 42 (R): CB 33.425 33.425 30.537 2.888 RESID 42 (R): H 7.154 7.154 8.448 -1.294 RESID 43 (T): N 115.494 115.494 118.550 -3.056 RESID 43 (T): HA 4.539 4.539 4.459 0.080 RESID 43 (T): CA 61.022 61.022 61.348 -0.326 RESID 43 (T): CB 70.577 70.577 69.542 1.035 RESID 43 (T): H 8.519 8.519 8.437 0.082 RESID 44 (V): N 121.526 121.526 116.776 4.750 RESID 44 (V): HA 3.956 3.956 4.040 -0.084 RESID 44 (V): CA 63.977 63.977 64.186 -0.209 RESID 44 (V): CB 32.313 32.313 30.816 1.497 RESID 44 (V): H 8.516 8.516 8.315 0.201 RESID 45 (A): N 125.457 125.457 122.331 3.126 RESID 45 (A): HA 4.260 4.260 4.428 -0.168 RESID 45 (A): CA 53.278 53.278 53.721 -0.443 RESID 45 (A): CB 18.641 18.641 19.424 -0.783 RESID 45 (A): H 8.311 8.311 7.975 0.336 RESID 46 (Q): N 118.271 118.271 119.455 -1.184 RESID 46 (Q): HA 4.232 4.232 4.094 0.138 RESID 46 (Q): CA 56.717 56.717 58.373 -1.657 RESID 46 (Q): CB 28.901 28.901 28.235 0.665 RESID 46 (Q): H 8.109 8.109 7.858 0.251 RESID 47 (S): N 116.127 116.127 114.826 1.301 RESID 47 (S): HA 4.361 4.361 4.120 0.241 RESID 47 (S): CA 59.082 59.082 60.595 -1.513 RESID 47 (S): CB 64.009 64.009 62.914 1.095 RESID 47 (S): H 8.199 8.199 7.792 0.407 RESID 48 (A): N 124.628 124.628 122.800 1.828 RESID 48 (A): HA 4.253 4.253 4.081 0.172 RESID 48 (A): CA 53.325 53.325 54.279 -0.953 RESID 48 (A): CB 18.552 18.552 18.923 -0.371 RESID 48 (A): H 8.315 8.315 8.324 -0.009 RESID 49 (Q): N 119.160 119.160 118.360 0.800 RESID 49 (Q): HA 4.232 4.232 4.077 0.155 RESID 49 (Q): CA 56.850 56.850 58.001 -1.151 RESID 49 (Q): CB 28.992 28.992 28.291 0.701 RESID 49 (Q): H 8.153 8.153 7.949 0.204 RESID 50 (N): N 119.112 119.112 120.020 -0.908 RESID 50 (N): HA 4.660 4.660 4.500 0.160 RESID 50 (N): CA 53.572 53.572 56.068 -2.496 RESID 50 (N): CB 38.376 38.376 38.710 -0.334 RESID 50 (N): H 8.205 8.205 8.107 0.098 RESID 51 (I): N 120.639 120.639 115.060 5.579 RESID 51 (I): HA 4.095 4.095 4.371 -0.276 RESID 51 (I): CA 61.954 61.954 59.077 2.877 RESID 51 (I): CB 38.414 38.414 35.853 2.561 RESID 51 (I): H 7.939 7.939 7.340 0.599 RESID 52 (A): N 126.459 126.459 124.320 2.139 RESID 52 (A): HA 4.246 4.246 3.966 0.280 RESID 52 (A): CA 53.189 53.189 54.593 -1.404 RESID 52 (A): CB 18.453 18.453 18.485 -0.032 RESID 52 (A): H 8.251 8.251 8.004 0.247 RESID 53 (N): N 116.801 116.801 116.424 0.377 RESID 53 (N): HA 4.648 4.648 4.494 0.154 RESID 53 (N): CA 53.425 53.425 55.314 -1.889 RESID 53 (N): CB 38.600 38.600 38.646 -0.046 RESID 53 (N): H 8.230 8.230 8.454 -0.224 RESID 54 (G): N 108.549 108.549 106.728 1.821 RESID 54 (G): CA 45.746 45.746 45.042 0.704 RESID 54 (G): H 8.191 8.191 7.720 0.471 RESID 55 (T): N 112.528 112.528 118.185 -5.657 RESID 55 (T): HA 4.282 4.282 4.237 0.045 RESID 55 (T): CA 62.118 62.118 62.859 -0.741 RESID 55 (T): CB 69.796 69.796 69.198 0.598 RESID 55 (T): H 8.003 8.003 7.997 0.006 RESID 56 (S): N 116.986 116.986 122.137 -5.151 RESID 56 (S): HA 4.362 4.362 4.393 -0.031 RESID 56 (S): CA 58.454 58.454 59.258 -0.804 RESID 56 (S): CB 63.762 63.762 63.510 0.252 RESID 56 (S): H 8.043 8.043 8.530 -0.487 RESID 57 (F): N 121.981 121.981 120.735 1.246 RESID 57 (F): HA 4.579 4.579 4.338 0.241 RESID 57 (F): CA 57.929 57.929 60.032 -2.103 RESID 57 (F): CB 39.068 39.068 39.001 0.067 RESID 57 (F): H 8.120 8.120 8.525 -0.405 RESID 58 (L): N 121.621 121.621 118.420 3.201 RESID 58 (L): HA 4.174 4.174 4.446 -0.272 RESID 58 (L): CA 55.350 55.350 54.360 0.990 RESID 58 (L): CB 42.340 42.340 40.284 2.056 RESID 58 (L): H 7.806 7.806 7.621 0.185 RESID 59 (K): N 120.388 120.388 120.616 -0.228 RESID 59 (K): HA 4.230 4.230 4.273 -0.043 RESID 59 (K): CA 55.823 55.823 56.505 -0.682 RESID 59 (K): CB 32.616 32.616 32.660 -0.043 RESID 59 (K): H 8.068 8.068 7.354 0.714 RESID 60 (D): N 121.094 121.094 119.165 1.929 RESID 60 (D): HA 4.828 4.828 4.734 0.094 RESID 60 (D): CA 53.698 53.698 52.856 0.842 RESID 60 (D): CB 41.652 41.652 39.618 2.034 RESID 60 (D): H 7.959 7.959 8.372 -0.413 RESID 61 (P): HA 4.388 4.388 4.513 -0.125 RESID 61 (P): CA 63.263 63.263 63.027 0.236 RESID 61 (P): CB 31.697 31.697 30.209 1.488 RESID 62 (S): N 115.353 115.353 115.638 -0.285 RESID 62 (S): HA 4.365 4.365 4.630 -0.265 RESID 62 (S): CA 59.258 59.258 57.649 1.609 RESID 62 (S): CB 63.634 63.634 63.931 -0.297 RESID 62 (S): H 8.420 8.420 8.099 0.321 RESID 63 (K): N 122.360 122.360 121.927 0.433 RESID 63 (K): HA 4.266 4.266 4.147 0.119 RESID 63 (K): CA 56.628 56.628 57.753 -1.125 RESID 63 (K): CB 29.327 29.327 32.564 -3.237 RESID 63 (K): H 8.405 8.405 8.289 0.116 RESID 65 (K): N 125.418 125.418 118.630 6.788 RESID 65 (K): HA 4.146 4.146 4.595 -0.449 RESID 65 (K): CA 63.350 63.350 56.996 6.354 RESID 65 (K): CB 31.891 31.891 32.820 -0.929 RESID 65 (K): H 8.369 8.369 8.885 -0.516 RESID 66 (H): N 121.236 121.236 121.763 -0.527 RESID 66 (H): HA 4.545 4.545 4.419 0.126 RESID 66 (H): CA 59.256 59.256 59.909 -0.653 RESID 66 (H): CB 28.619 28.619 29.531 -0.912 RESID 66 (H): H 8.758 8.758 8.652 0.107 RESID 67 (I): N 120.137 120.137 116.943 3.194 RESID 67 (I): HA 4.372 4.372 3.994 0.378 RESID 67 (I): CA 63.961 63.961 63.586 0.375 RESID 67 (I): CB 37.935 37.935 36.472 1.463 RESID 67 (I): H 7.849 7.849 8.320 -0.471 RESID 68 (T): N 104.067 104.067 108.606 -4.539 RESID 68 (T): HA 4.397 4.397 4.344 0.053 RESID 68 (T): CA 61.343 61.343 61.927 -0.584 RESID 68 (T): CB 68.473 68.473 69.502 -1.029 RESID 68 (T): H 7.168 7.168 7.646 -0.478 RESID 69 (G): N 107.308 107.308 110.902 -3.594 RESID 69 (G): CA 46.665 46.665 46.288 0.376 RESID 69 (G): H 7.169 7.169 7.678 -0.509 RESID 70 (D): N 114.629 114.629 119.426 -4.797 RESID 70 (D): HA 4.734 4.734 4.688 0.046 RESID 70 (D): CA 54.627 54.627 54.221 0.406 RESID 70 (D): CB 44.451 44.451 41.372 3.079 RESID 70 (D): H 7.644 7.644 7.587 0.057 RESID 71 (A): N 118.917 118.917 117.649 1.268 RESID 71 (A): HA 5.062 5.062 5.014 0.048 RESID 71 (A): CA 51.498 51.498 50.934 0.564 RESID 71 (A): CB 21.994 21.994 21.532 0.462 RESID 71 (A): H 7.529 7.529 7.349 0.180 RESID 72 (I): N 110.818 110.818 113.696 -2.878 RESID 72 (I): HA 5.249 5.249 4.691 0.558 RESID 72 (I): CA 58.821 58.821 60.235 -1.414 RESID 72 (I): CB 43.709 43.709 42.149 1.560 RESID 72 (I): H 8.449 8.449 8.489 -0.040 RESID 73 (D): N 117.790 117.790 122.131 -4.341 RESID 73 (D): HA 6.094 6.094 5.416 0.678 RESID 73 (D): CA 52.090 52.090 53.180 -1.090 RESID 73 (D): CB 42.655 42.655 44.658 -2.003 RESID 73 (D): H 8.442 8.442 8.974 -0.532 RESID 74 (F): N 122.479 122.479 121.868 0.611 RESID 74 (F): HA 6.173 6.173 5.550 0.624 RESID 74 (F): CA 54.775 54.775 56.614 -1.839 RESID 74 (F): CB 44.115 44.115 42.995 1.120 RESID 74 (F): H 9.463 9.463 7.710 1.753 RESID 75 (A): N 118.862 118.862 121.755 -2.893 RESID 75 (A): HA 4.453 4.453 4.481 -0.028 RESID 75 (A): CA 50.134 50.134 49.019 1.115 RESID 75 (A): CB 21.020 21.020 21.720 -0.700 RESID 75 (A): H 8.575 8.575 9.356 -0.781 RESID 76 (P): HA 4.466 4.466 4.820 -0.354 RESID 76 (P): CA 62.353 62.353 63.001 -0.648 RESID 76 (P): CB 32.135 32.135 31.465 0.670 RESID 77 (Y): N 126.211 126.211 126.108 0.103 RESID 77 (Y): HA 4.835 4.835 4.362 0.473 RESID 77 (Y): CA 56.830 56.830 58.678 -1.848 RESID 77 (Y): CB 40.384 40.384 40.840 -0.456 RESID 77 (Y): H 8.357 8.357 8.706 -0.349 RESID 78 (I): N 124.613 124.613 123.519 1.094 RESID 78 (I): HA 4.210 4.210 4.333 -0.123 RESID 78 (I): CA 59.941 59.941 60.675 -0.733 RESID 78 (I): CB 40.652 40.652 41.619 -0.967 RESID 78 (I): H 8.334 8.334 8.616 -0.282 RESID 79 (N): N 126.361 126.361 126.515 -0.154 RESID 79 (N): HA 4.339 4.339 4.411 -0.072 RESID 79 (N): CA 53.937 53.937 54.142 -0.205 RESID 79 (N): CB 36.887 36.887 38.034 -1.147 RESID 79 (N): H 9.444 9.444 9.243 0.201 RESID 80 (G): N 102.068 102.068 102.781 -0.713 RESID 80 (G): CA 45.663 45.663 45.382 0.281 RESID 80 (G): H 8.240 8.240 8.857 -0.617 RESID 81 (K): N 117.260 117.260 116.726 0.534 RESID 81 (K): HA 4.534 4.534 4.275 0.259 RESID 81 (K): CA 54.226 54.226 53.889 0.337 RESID 81 (K): CB 35.655 35.655 35.111 0.544 RESID 81 (K): H 7.046 7.046 7.371 -0.325 RESID 82 (I): N 122.347 122.347 121.545 0.802 RESID 82 (I): HA 4.091 4.091 3.505 0.586 RESID 82 (I): CA 62.621 62.621 62.454 0.167 RESID 82 (I): CB 37.833 37.833 37.827 0.006 RESID 82 (I): H 8.418 8.418 8.275 0.143 RESID 83 (D): N 128.498 128.498 126.156 2.342 RESID 83 (D): HA 4.808 4.808 4.611 0.197 RESID 83 (D): CA 51.619 51.619 52.818 -1.199 RESID 83 (D): CB 41.079 41.079 40.488 0.591 RESID 83 (D): H 8.028 8.028 8.426 -0.398 RESID 84 (W): N 121.807 121.807 124.743 -2.936 RESID 84 (W): HA 4.574 4.574 4.566 0.008 RESID 84 (W): CA 58.456 58.456 57.191 1.265 RESID 84 (W): CB 30.177 30.177 30.865 -0.688 RESID 84 (W): H 8.081 8.081 7.996 0.085 RESID 85 (N): N 113.227 113.227 115.998 -2.771 RESID 85 (N): HA 4.975 4.975 4.858 0.117 RESID 85 (N): CA 53.430 53.430 53.522 -0.092 RESID 85 (N): CB 40.162 40.162 39.369 0.793 RESID 85 (N): H 8.386 8.386 7.939 0.447 RESID 86 (D): N 118.821 118.821 123.663 -4.842 RESID 86 (D): HA 4.813 4.813 4.691 0.122 RESID 86 (D): CA 52.255 52.255 54.485 -2.230 RESID 86 (D): CB 37.613 37.613 39.784 -2.171 RESID 86 (D): H 7.405 7.405 8.104 -0.699 RESID 87 (L): N 127.177 127.177 121.875 5.302 RESID 87 (L): HA 4.055 4.055 4.388 -0.333 RESID 87 (L): CA 58.321 58.321 57.270 1.051 RESID 87 (L): CB 40.887 40.887 41.545 -0.658 RESID 87 (L): H 8.274 8.274 7.872 0.402 RESID 88 (E): N 114.132 114.132 120.799 -6.667 RESID 88 (E): HA 3.938 3.938 3.977 -0.039 RESID 88 (E): CA 59.437 59.437 59.453 -0.016 RESID 88 (E): CB 27.987 27.987 28.919 -0.932 RESID 88 (E): H 8.257 8.257 8.624 -0.367 RESID 89 (A): N 122.075 122.075 121.045 1.030 RESID 89 (A): HA 3.799 3.799 4.420 -0.621 RESID 89 (A): CA 54.703 54.703 54.160 0.543 RESID 89 (A): CB 17.635 17.635 18.016 -0.381 RESID 89 (A): H 7.418 7.418 7.968 -0.550 RESID 90 (F): N 116.551 116.551 120.356 -3.805 RESID 90 (F): HA 4.025 4.025 4.344 -0.319 RESID 90 (F): CA 64.150 64.150 59.272 4.878 RESID 90 (F): CB 38.965 38.965 38.955 0.010 RESID 90 (F): H 7.777 7.777 7.496 0.281 RESID 91 (W): N 119.390 119.390 120.893 -1.503 RESID 91 (W): HA 4.578 4.578 4.068 0.510 RESID 91 (W): CA 59.217 59.217 59.860 -0.643 RESID 91 (W): CB 29.802 29.802 28.853 0.949 RESID 91 (W): H 7.821 7.821 8.112 -0.291 RESID 92 (A): N 121.275 121.275 121.824 -0.549 RESID 92 (A): HA 4.124 4.124 3.965 0.159 RESID 92 (A): CA 55.229 55.229 54.842 0.388 RESID 92 (A): CB 18.870 18.870 18.340 0.530 RESID 92 (A): H 8.242 8.242 7.510 0.732 RESID 93 (V): N 120.454 120.454 119.688 0.766 RESID 93 (V): HA 3.600 3.600 3.727 -0.127 RESID 93 (V): CA 66.424 66.424 66.942 -0.518 RESID 93 (V): CB 30.676 30.676 31.860 -1.184 RESID 93 (V): H 8.259 8.259 7.742 0.517 RESID 94 (K): N 122.098 122.098 118.947 3.151 RESID 94 (K): HA 3.690 3.690 3.811 -0.121 RESID 94 (K): CA 60.959 60.959 59.029 1.930 RESID 94 (K): CB 31.484 31.484 31.406 0.078 RESID 94 (K): H 8.382 8.382 7.948 0.434 RESID 95 (K): N 118.030 118.030 117.969 0.061 RESID 95 (K): HA 3.958 3.958 3.968 -0.010 RESID 95 (K): CA 59.212 59.212 59.005 0.207 RESID 95 (K): CB 31.219 31.219 32.000 -0.781 RESID 95 (K): H 7.957 7.957 7.443 0.514 RESID 96 (A): N 124.359 124.359 122.810 1.549 RESID 96 (A): HA 4.229 4.229 4.075 0.154 RESID 96 (A): CA 55.422 55.422 54.993 0.429 RESID 96 (A): CB 17.148 17.148 18.334 -1.186 RESID 96 (A): H 7.668 7.668 7.914 -0.246 RESID 97 (F): N 117.446 117.446 118.208 -0.762 RESID 97 (F): HA 3.883 3.883 4.138 -0.255 RESID 97 (F): CA 63.187 63.187 62.374 0.813 RESID 97 (F): CB 40.401 40.401 39.343 1.058 RESID 97 (F): H 8.369 8.369 8.080 0.289 RESID 98 (E): N 119.148 119.148 118.128 1.020 RESID 98 (E): HA 4.140 4.140 4.110 0.030 RESID 98 (E): CA 59.610 59.610 58.825 0.784 RESID 98 (E): CB 29.444 29.444 29.230 0.214 RESID 98 (E): H 8.821 8.821 7.948 0.873 RESID 99 (Q): N 120.727 120.727 118.495 2.232 RESID 99 (Q): HA 4.061 4.061 4.178 -0.117 RESID 99 (Q): CA 59.130 59.130 57.854 1.276 RESID 99 (Q): CB 27.524 27.524 28.552 -1.028 RESID 99 (Q): H 8.436 8.436 8.108 0.328 RESID 100 (A): N 122.603 122.603 122.356 0.247 RESID 100 (A): HA 3.886 3.886 4.146 -0.260 RESID 100 (A): CA 55.399 55.399 54.664 0.735 RESID 100 (A): CB 19.472 19.472 18.447 1.025 RESID 100 (A): H 8.433 8.433 8.321 0.112 RESID 101 (G): N 104.253 104.253 105.201 -0.948 RESID 101 (G): CA 47.843 47.843 46.565 1.278 RESID 101 (G): H 9.035 9.035 7.948 1.087 RESID 102 (K): N 121.912 121.912 121.226 0.686 RESID 102 (K): HA 4.116 4.116 4.027 0.089 RESID 102 (K): CA 59.314 59.314 59.473 -0.159 RESID 102 (K): CB 32.179 32.179 32.387 -0.208 RESID 102 (K): H 7.928 7.928 7.282 0.646 RESID 103 (E): N 119.382 119.382 118.851 0.531 RESID 103 (E): HA 3.989 3.989 4.111 -0.122 RESID 103 (E): CA 59.093 59.093 58.627 0.466 RESID 103 (E): CB 30.127 30.127 29.363 0.764 RESID 103 (E): H 8.406 8.406 7.619 0.787 RESID 104 (L): N 115.551 115.551 117.850 -2.299 RESID 104 (L): HA 4.360 4.360 4.194 0.166 RESID 104 (L): CA 55.185 55.185 55.433 -0.248 RESID 104 (L): CB 43.105 43.105 42.151 0.953 RESID 104 (L): H 7.999 7.999 8.135 -0.136 RESID 105 (G): N 110.561 110.561 104.789 5.772 RESID 105 (G): CA 46.480 46.480 45.280 1.200 RESID 105 (G): H 7.898 7.898 7.428 0.470 RESID 106 (I): N 121.745 121.745 121.882 -0.137 RESID 106 (I): HA 4.227 4.227 4.002 0.225 RESID 106 (I): CA 59.717 59.717 61.120 -1.403 RESID 106 (I): CB 41.096 41.096 38.871 2.225 RESID 106 (I): H 8.428 8.428 7.720 0.708 RESID 107 (K): N 127.736 127.736 126.906 0.830 RESID 107 (K): HA 4.275 4.275 4.110 0.165 RESID 107 (K): CA 57.224 57.224 57.535 -0.311 RESID 107 (K): CB 32.752 32.752 32.865 -0.113 RESID 107 (K): H 8.489 8.489 8.567 -0.078 RESID 108 (L): N 122.881 122.881 120.957 1.924 RESID 108 (L): HA 5.235 5.235 4.593 0.642 RESID 108 (L): CA 53.287 53.287 54.669 -1.381 RESID 108 (L): CB 47.016 47.016 44.206 2.810 RESID 108 (L): H 8.049 8.049 7.995 0.054 RESID 109 (R): N 120.726 120.726 122.687 -1.961 RESID 109 (R): HA 4.438 4.438 4.282 0.156 RESID 109 (R): CA 55.193 55.193 54.704 0.489 RESID 109 (R): CB 33.519 33.519 34.877 -1.358 RESID 109 (R): H 8.736 8.736 7.897 0.839 RESID 110 (F): N 121.516 121.516 121.106 0.410 RESID 110 (F): HA 5.303 5.303 5.055 0.248 RESID 110 (F): CA 56.644 56.644 56.481 0.163 RESID 110 (F): CB 40.602 40.602 38.875 1.727 RESID 110 (F): H 8.707 8.707 8.649 0.058 RESID 111 (G): N 108.992 108.992 112.366 -3.374 RESID 111 (G): CA 45.604 45.604 45.227 0.377 RESID 111 (G): H 7.819 7.819 8.561 -0.742 RESID 112 (A): N 111.448 111.448 122.230 -10.782 RESID 112 (A): HA 3.858 3.858 3.993 -0.135 RESID 112 (A): CA 52.083 52.083 52.686 -0.603 RESID 112 (A): CB 18.655 18.655 19.574 -0.919 RESID 112 (A): H 7.945 7.945 8.156 -0.211 RESID 113 (D): N 106.770 106.770 121.083 -14.313 RESID 113 (D): HA 5.157 5.157 4.344 0.813 RESID 113 (D): CA 52.285 52.285 57.785 -5.500 RESID 113 (D): CB 41.465 41.465 40.429 1.036 RESID 113 (D): H 7.000 7.000 8.477 -1.477 RESID 114 (W): N 119.829 119.829 116.484 3.345 RESID 114 (W): HA 4.184 4.184 4.547 -0.363 RESID 114 (W): CA 61.455 61.455 58.409 3.046 RESID 114 (W): CB 26.427 26.427 28.248 -1.821 RESID 114 (W): H 7.589 7.589 7.938 -0.349 RESID 115 (N): N 117.900 117.900 120.084 -2.184 RESID 115 (N): HA 4.548 4.548 4.041 0.507 RESID 115 (N): CA 55.955 55.955 55.271 0.684 RESID 115 (N): CB 36.818 36.818 37.660 -0.842 RESID 115 (N): H 9.503 9.503 7.099 2.404 RESID 116 (A): N 123.758 123.758 122.064 1.694 RESID 116 (A): HA 4.181 4.181 3.971 0.209 RESID 116 (A): CA 53.111 53.111 54.410 -1.300 RESID 116 (A): CB 16.596 16.596 18.408 -1.812 RESID 116 (A): H 8.079 8.079 7.820 0.259 RESID 117 (S): N 116.009 116.009 113.233 2.776 RESID 117 (S): HA 4.417 4.417 4.257 0.160 RESID 117 (S): CA 59.433 59.433 59.176 0.257 RESID 117 (S): CB 65.026 65.026 63.981 1.045 RESID 117 (S): H 9.460 9.460 7.666 1.794 RESID 118 (G): N 115.031 115.031 110.484 4.547 RESID 118 (G): CA 45.197 45.197 44.883 0.314 RESID 118 (G): H 10.733 10.733 7.658 3.075 RESID 119 (D): N 116.435 116.435 122.518 -6.083 RESID 119 (D): HA 4.590 4.590 4.434 0.156 RESID 119 (D): CA 53.181 53.181 52.813 0.368 RESID 119 (D): CB 43.864 43.864 43.247 0.617 RESID 119 (D): H 7.770 7.770 7.927 -0.157 RESID 120 (Y): N 120.253 120.253 119.440 0.813 RESID 120 (Y): HA 6.088 6.088 4.471 1.617 RESID 120 (Y): CA 56.003 56.003 57.746 -1.743 RESID 120 (Y): CB 40.371 40.371 38.074 2.297 RESID 120 (Y): H 6.801 6.801 8.337 -1.536 RESID 121 (H): HA 4.537 4.537 4.343 0.194 RESID 121 (H): CA 59.002 59.002 57.325 1.677 RESID 121 (H): CB 27.950 27.950 29.546 -1.596 RESID 122 (D): N 111.622 111.622 118.791 -7.169 RESID 122 (D): HA 4.815 4.815 4.541 0.274 RESID 122 (D): CA 51.612 51.612 54.752 -3.140 RESID 122 (D): CB 36.980 36.980 40.078 -3.098 RESID 122 (D): H 8.154 8.154 7.977 0.177 RESID 124 (I): N 119.763 119.763 111.351 8.412 RESID 124 (I): HA 3.843 3.843 3.786 0.057 RESID 124 (I): CA 64.714 64.714 62.832 1.882 RESID 124 (I): CB 36.859 36.859 37.469 -0.610 RESID 124 (I): H 7.639 7.639 8.022 -0.383 RESID 125 (K): N 121.010 121.010 119.219 1.791 RESID 125 (K): HA 4.109 4.109 4.065 0.044 RESID 125 (K): CA 59.241 59.241 59.175 0.066 RESID 125 (K): CB 31.985 31.985 32.171 -0.186 RESID 125 (K): H 7.739 7.739 8.295 -0.556 RESID 126 (R): N 115.276 115.276 115.780 -0.504 RESID 126 (R): HA 4.338 4.338 4.489 -0.151 RESID 126 (R): CA 57.189 57.189 56.054 1.135 RESID 126 (R): CB 31.015 31.015 31.591 -0.576 RESID 126 (R): H 7.904 7.904 7.706 0.198 RESID 127 (G): N 107.767 107.767 109.921 -2.154 RESID 127 (G): CA 45.822 45.822 46.039 -0.217 RESID 127 (G): H 7.912 7.912 8.555 -0.643 RESID 128 (T): N 107.570 107.570 113.726 -6.156 RESID 128 (T): HA 4.252 4.252 4.795 -0.543 RESID 128 (T): CA 60.620 60.620 59.418 1.202 RESID 128 (T): CB 69.224 69.224 70.591 -1.367 RESID 128 (T): H 8.121 8.121 7.426 0.695 RESID 129 (Y): N 123.143 123.143 125.455 -2.312 RESID 129 (Y): HA 4.173 4.173 4.688 -0.515 RESID 129 (Y): CA 61.448 61.448 60.220 1.228 RESID 129 (Y): CB 38.796 38.796 38.912 -0.116 RESID 129 (Y): H 7.209 7.209 8.820 -1.611 RESID 130 (D): N 117.930 117.930 116.487 1.443 RESID 130 (D): HA 4.641 4.641 4.296 0.345 RESID 130 (D): CA 53.440 53.440 55.186 -1.746 RESID 130 (D): CB 43.221 43.221 40.142 3.079 RESID 130 (D): H 8.216 8.216 7.954 0.262 RESID 132 (G): N 107.481 107.481 110.242 -2.761 RESID 132 (G): CA 44.013 44.013 44.161 -0.148 RESID 132 (G): H 8.304 8.304 7.945 0.359 RESID 133 (H): N 117.609 117.609 120.586 -2.977 RESID 133 (H): HA 5.430 5.430 5.442 -0.012 RESID 133 (H): CA 57.155 57.155 55.235 1.920 RESID 133 (H): CB 31.667 31.667 33.771 -2.104 RESID 133 (H): H 6.942 6.942 7.613 -0.671 RESID 134 (V): N 133.201 133.201 119.591 13.610 RESID 134 (V): HA 4.254 4.254 4.951 -0.697 RESID 134 (V): CA 61.676 61.676 60.373 1.303 RESID 134 (V): CB 34.775 34.775 35.108 -0.333 RESID 134 (V): H 9.127 9.127 8.521 0.606 RESID 135 (E): N 119.904 119.904 124.470 -4.566 RESID 135 (E): HA 5.458 5.458 5.026 0.432 RESID 135 (E): CA 52.126 52.126 52.876 -0.750 RESID 135 (E): CB 34.550 34.550 32.669 1.881 RESID 135 (E): H 8.501 8.501 8.046 0.455 RESID 136 (L): N 119.357 119.357 122.743 -3.386 RESID 136 (L): HA 4.432 4.432 4.600 -0.168 RESID 136 (L): CA 54.772 54.772 54.361 0.411 RESID 136 (L): CB 42.524 42.524 40.749 1.775 RESID 136 (L): H 8.280 8.280 7.916 0.364 N HA C CA CB H RESID 4 (K): -3.832 0.418 ----- 0.686 0.197 1.328 RESID 5 (F): 2.871 0.450 ----- 1.518 1.389 0.757 RESID 6 (G): -1.904 ----- ----- -0.593 ----- 0.465 RESID 7 (K): -0.563 -0.060 ----- 0.453 -0.115 0.097 RESID 8 (N): 1.289 -0.045 ----- 0.970 -0.946 0.739 RESID 9 (S): 1.570 0.165 ----- 0.499 -0.124 -0.158 RESID 10 (E): 0.912 -0.061 ----- 0.171 -0.635 -0.396 RESID 11 (K): 0.307 -0.051 ----- 0.758 -0.362 0.504 RESID 12 (Q): -4.211 0.042 ----- -1.344 -0.042 -0.495 RESID 13 (L): 3.233 -0.380 ----- 0.787 1.983 0.515 RESID 14 (A): -3.335 -0.240 ----- -0.117 -0.920 0.102 RESID 15 (T): -5.418 0.024 ----- 1.272 0.555 0.097 RESID 16 (V): -9.674 1.042 ----- -4.217 -0.046 -0.128 RESID 17 (K): -7.796 -0.119 ----- -2.490 1.262 0.201 RESID 18 (P): ----- -0.346 ----- 2.818 -0.184 ----- RESID 19 (E): 0.378 -0.485 ----- 4.616 -0.129 1.008 RESID 20 (L): -0.707 0.253 ----- -1.602 1.064 -0.650 RESID 21 (Q): 0.378 -0.117 ----- 1.553 0.045 -0.765 RESID 22 (K): -3.452 0.005 ----- 0.377 0.501 0.346 RESID 23 (V): -0.969 0.076 ----- 0.009 0.261 0.227 RESID 24 (A): 0.209 0.695 ----- 0.233 -0.240 0.951 RESID 25 (R): -4.183 -0.258 ----- 0.868 -0.954 -0.345 RESID 26 (R): 1.179 0.225 ----- -2.135 -1.416 -0.424 RESID 27 (A): -0.457 -0.302 ----- 0.263 -1.915 0.427 RESID 28 (L): -1.777 -0.339 ----- -0.360 -1.177 -0.377 RESID 29 (E): -2.469 -0.151 ----- 0.284 -0.614 -0.605 RESID 30 (L): -1.723 0.283 ----- -1.480 2.102 -0.833 RESID 31 (S): 1.957 0.295 ----- -1.676 1.425 -0.090 RESID 32 (P): ----- 0.415 ----- -0.328 -0.306 ----- RESID 33 (Y): -3.754 -0.059 ----- 1.927 1.824 0.291 RESID 34 (D): 4.410 -1.081 ----- -2.199 -4.040 -0.235 RESID 35 (F): 2.594 -0.410 ----- -0.566 -2.370 -0.847 RESID 36 (T): -3.557 0.722 ----- -0.779 1.335 0.206 RESID 37 (I): -3.895 0.132 ----- -2.792 -3.701 -0.381 RESID 38 (V): -2.069 -0.300 ----- -0.070 -0.493 0.012 RESID 39 (Q): -0.391 -0.154 ----- 1.183 0.717 -0.349 RESID 40 (G): 7.287 ----- ----- -0.459 ----- 0.144 RESID 41 (I): 10.801 0.165 ----- 2.435 -2.981 0.585 RESID 42 (R): -4.691 0.169 ----- -0.784 2.888 -1.294 RESID 43 (T): -3.056 0.080 ----- -0.326 1.035 0.082 RESID 44 (V): 4.750 -0.084 ----- -0.209 1.497 0.201 RESID 45 (A): 3.126 -0.168 ----- -0.443 -0.783 0.336 RESID 46 (Q): -1.184 0.138 ----- -1.657 0.665 0.251 RESID 47 (S): 1.301 0.241 ----- -1.513 1.095 0.407 RESID 48 (A): 1.828 0.172 ----- -0.953 -0.371 -0.009 RESID 49 (Q): 0.800 0.155 ----- -1.151 0.701 0.204 RESID 50 (N): -0.908 0.160 ----- -2.496 -0.334 0.098 RESID 51 (I): 5.579 -0.276 ----- 2.877 2.561 0.599 RESID 52 (A): 2.139 0.280 ----- -1.404 -0.032 0.247 RESID 53 (N): 0.377 0.154 ----- -1.889 -0.046 -0.224 RESID 54 (G): 1.821 ----- ----- 0.704 ----- 0.471 RESID 55 (T): -5.657 0.045 ----- -0.741 0.598 0.006 RESID 56 (S): -5.151 -0.031 ----- -0.804 0.252 -0.487 RESID 57 (F): 1.246 0.241 ----- -2.103 0.067 -0.405 RESID 58 (L): 3.201 -0.272 ----- 0.990 2.056 0.185 RESID 59 (K): -0.228 -0.043 ----- -0.682 -0.043 0.714 RESID 60 (D): 1.929 0.094 ----- 0.842 2.034 -0.413 RESID 61 (P): ----- -0.125 ----- 0.236 1.488 ----- RESID 62 (S): -0.285 -0.265 ----- 1.609 -0.297 0.321 RESID 63 (K): 0.433 0.119 ----- -1.125 -3.237 0.116 RESID 65 (K): 6.788 -0.449 ----- 6.354 -0.929 -0.516 RESID 66 (H): -0.527 0.126 ----- -0.653 -0.912 0.107 RESID 67 (I): 3.194 0.378 ----- 0.375 1.463 -0.471 RESID 68 (T): -4.539 0.053 ----- -0.584 -1.029 -0.478 RESID 69 (G): -3.594 ----- ----- 0.376 ----- -0.509 RESID 70 (D): -4.797 0.046 ----- 0.406 3.079 0.057 RESID 71 (A): 1.268 0.048 ----- 0.564 0.462 0.180 RESID 72 (I): -2.878 0.558 ----- -1.414 1.560 -0.040 RESID 73 (D): -4.341 0.678 ----- -1.090 -2.003 -0.532 RESID 74 (F): 0.611 0.624 ----- -1.839 1.120 1.753 RESID 75 (A): -2.893 -0.028 ----- 1.115 -0.700 -0.781 RESID 76 (P): ----- -0.354 ----- -0.648 0.670 ----- RESID 77 (Y): 0.103 0.473 ----- -1.848 -0.456 -0.349 RESID 78 (I): 1.094 -0.123 ----- -0.733 -0.967 -0.282 RESID 79 (N): -0.154 -0.072 ----- -0.205 -1.147 0.201 RESID 80 (G): -0.713 ----- ----- 0.281 ----- -0.617 RESID 81 (K): 0.534 0.259 ----- 0.337 0.544 -0.325 RESID 82 (I): 0.802 0.586 ----- 0.167 0.006 0.143 RESID 83 (D): 2.342 0.197 ----- -1.199 0.591 -0.398 RESID 84 (W): -2.936 0.008 ----- 1.265 -0.688 0.085 RESID 85 (N): -2.771 0.117 ----- -0.092 0.793 0.447 RESID 86 (D): -4.842 0.122 ----- -2.230 -2.171 -0.699 RESID 87 (L): 5.302 -0.333 ----- 1.051 -0.658 0.402 RESID 88 (E): -6.667 -0.039 ----- -0.016 -0.932 -0.367 RESID 89 (A): 1.030 -0.621 ----- 0.543 -0.381 -0.550 RESID 90 (F): -3.805 -0.319 ----- 4.878 0.010 0.281 RESID 91 (W): -1.503 0.510 ----- -0.643 0.949 -0.291 RESID 92 (A): -0.549 0.159 ----- 0.388 0.530 0.732 RESID 93 (V): 0.766 -0.127 ----- -0.518 -1.184 0.517 RESID 94 (K): 3.151 -0.121 ----- 1.930 0.078 0.434 RESID 95 (K): 0.061 -0.010 ----- 0.207 -0.781 0.514 RESID 96 (A): 1.549 0.154 ----- 0.429 -1.186 -0.246 RESID 97 (F): -0.762 -0.255 ----- 0.813 1.058 0.289 RESID 98 (E): 1.020 0.030 ----- 0.784 0.214 0.873 RESID 99 (Q): 2.232 -0.117 ----- 1.276 -1.028 0.328 RESID 100 (A): 0.247 -0.260 ----- 0.735 1.025 0.112 RESID 101 (G): -0.948 ----- ----- 1.278 ----- 1.087 RESID 102 (K): 0.686 0.089 ----- -0.159 -0.208 0.646 RESID 103 (E): 0.531 -0.122 ----- 0.466 0.764 0.787 RESID 104 (L): -2.299 0.166 ----- -0.248 0.953 -0.136 RESID 105 (G): 5.772 ----- ----- 1.200 ----- 0.470 RESID 106 (I): -0.137 0.225 ----- -1.403 2.225 0.708 RESID 107 (K): 0.830 0.165 ----- -0.311 -0.113 -0.078 RESID 108 (L): 1.924 0.642 ----- -1.381 2.810 0.054 RESID 109 (R): -1.961 0.156 ----- 0.489 -1.358 0.839 RESID 110 (F): 0.410 0.248 ----- 0.163 1.727 0.058 RESID 111 (G): -3.374 ----- ----- 0.377 ----- -0.742 RESID 112 (A): -10.782 -0.135 ----- -0.603 -0.919 -0.211 RESID 113 (D): -14.313 0.813 ----- -5.500 1.036 -1.477 RESID 114 (W): 3.345 -0.363 ----- 3.046 -1.821 -0.349 RESID 115 (N): -2.184 0.507 ----- 0.684 -0.842 2.404 RESID 116 (A): 1.694 0.209 ----- -1.300 -1.812 0.259 RESID 117 (S): 2.776 0.160 ----- 0.257 1.045 1.794 RESID 118 (G): 4.547 ----- ----- 0.314 ----- 3.075 RESID 119 (D): -6.083 0.156 ----- 0.368 0.617 -0.157 RESID 120 (Y): 0.813 1.617 ----- -1.743 2.297 -1.536 RESID 121 (H): ----- 0.194 ----- 1.677 -1.596 ----- RESID 122 (D): -7.169 0.274 ----- -3.140 -3.098 0.177 RESID 124 (I): 8.412 0.057 ----- 1.882 -0.610 -0.383 RESID 125 (K): 1.791 0.044 ----- 0.066 -0.186 -0.556 RESID 126 (R): -0.504 -0.151 ----- 1.135 -0.576 0.198 RESID 127 (G): -2.154 ----- ----- -0.217 ----- -0.643 RESID 128 (T): -6.156 -0.543 ----- 1.202 -1.367 0.695 RESID 129 (Y): -2.312 -0.515 ----- 1.228 -0.116 -1.611 RESID 130 (D): 1.443 0.345 ----- -1.746 3.079 0.262 RESID 132 (G): -2.761 ----- ----- -0.148 ----- 0.359 RESID 133 (H): -2.977 -0.012 ----- 1.920 -2.104 -0.671 RESID 134 (V): 13.610 -0.697 ----- 1.303 -0.333 0.606 RESID 135 (E): -4.566 0.432 ----- -0.750 1.881 0.455 RESID 136 (L): -3.386 -0.168 ----- 0.411 1.775 0.364 DATA CS_STAT_INFO N RMS: 3.919 ppm Count: 126 Average Difference: 0.519 +/- 3.900 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 140 Average Difference: -0.088 +/- 0.394 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.591 ppm Count: 131 Average Difference: 0.017 +/- 1.597 ppm DATA CS_STAT_INFO CB RMS: 1.392 ppm Count: 120 Average Difference: -0.030 +/- 1.397 ppm DATA CS_STAT_INFO HN RMS: 0.675 ppm Count: 126 Average Difference: -0.085 +/- 0.672 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (F): N 121.785 121.785 122.601 -0.816 RESID 3 (F): HA 4.792 4.792 4.280 0.512 RESID 3 (F): CA 56.407 56.407 58.774 -2.367 RESID 3 (F): CB 40.111 40.111 39.720 0.391 RESID 3 (F): H 8.534 8.534 7.717 0.817 RESID 4 (K): N 119.409 119.409 122.768 -3.359 RESID 4 (K): HA 4.452 4.452 4.103 0.349 RESID 4 (K): CA 54.774 54.774 53.974 0.800 RESID 4 (K): CB 35.710 35.710 35.604 0.106 RESID 4 (K): H 8.367 8.367 7.314 1.053 RESID 5 (F): N 124.495 124.495 120.516 3.979 RESID 5 (F): HA 4.873 4.873 4.440 0.433 RESID 5 (F): CA 58.636 58.636 57.389 1.247 RESID 5 (F): CB 39.217 39.217 37.992 1.225 RESID 5 (F): H 8.603 8.603 7.880 0.723 RESID 6 (G): N 108.622 108.622 112.376 -3.754 RESID 6 (G): CA 43.819 43.819 44.597 -0.778 RESID 6 (G): H 8.559 8.559 8.203 0.356 RESID 7 (K): N 119.341 119.341 120.450 -1.109 RESID 7 (K): HA 3.958 3.958 4.019 -0.061 RESID 7 (K): CA 60.087 60.087 59.696 0.391 RESID 7 (K): CB 32.399 32.399 32.365 0.034 RESID 7 (K): H 8.692 8.692 8.572 0.120 RESID 8 (N): N 118.555 118.555 116.805 1.750 RESID 8 (N): HA 4.551 4.551 4.634 -0.083 RESID 8 (N): CA 56.776 56.776 55.786 0.990 RESID 8 (N): CB 36.961 36.961 37.883 -0.923 RESID 8 (N): H 9.185 9.185 8.619 0.566 RESID 9 (S): N 118.632 118.632 117.290 1.342 RESID 9 (S): HA 4.283 4.283 4.153 0.130 RESID 9 (S): CA 62.790 62.790 62.069 0.721 RESID 9 (S): CB 62.790 62.790 62.611 0.179 RESID 9 (S): H 8.076 8.076 8.174 -0.098 RESID 10 (E): N 120.882 120.882 120.713 0.169 RESID 10 (E): HA 3.977 3.977 3.985 -0.008 RESID 10 (E): CA 59.409 59.409 59.268 0.141 RESID 10 (E): CB 28.556 28.556 29.388 -0.832 RESID 10 (E): H 8.351 8.351 8.347 0.004 RESID 11 (K): N 120.030 120.030 117.795 2.235 RESID 11 (K): HA 4.056 4.056 4.131 -0.075 RESID 11 (K): CA 59.477 59.477 58.748 0.729 RESID 11 (K): CB 32.032 32.032 32.117 -0.085 RESID 11 (K): H 7.937 7.937 7.425 0.512 RESID 12 (Q): N 114.749 114.749 119.365 -4.616 RESID 12 (Q): HA 4.147 4.147 4.071 0.076 RESID 12 (Q): CA 57.373 57.373 58.955 -1.582 RESID 12 (Q): CB 28.511 28.511 28.826 -0.315 RESID 12 (Q): H 7.562 7.562 8.053 -0.491 RESID 13 (L): N 121.751 121.751 118.557 3.194 RESID 13 (L): HA 3.880 3.880 4.253 -0.373 RESID 13 (L): CA 57.080 57.080 56.423 0.657 RESID 13 (L): CB 42.413 42.413 40.408 2.005 RESID 13 (L): H 8.725 8.725 8.172 0.553 RESID 14 (A): N 116.323 116.323 119.661 -3.338 RESID 14 (A): HA 4.070 4.070 4.425 -0.355 RESID 14 (A): CA 53.706 53.706 53.788 -0.082 RESID 14 (A): CB 18.020 18.020 19.021 -1.001 RESID 14 (A): H 7.574 7.574 7.522 0.052 RESID 15 (T): N 104.034 104.034 109.739 -5.705 RESID 15 (T): HA 4.431 4.431 4.410 0.021 RESID 15 (T): CA 62.381 62.381 61.269 1.112 RESID 15 (T): CB 70.327 70.327 69.319 1.008 RESID 15 (T): H 7.326 7.326 7.269 0.057 RESID 16 (V): N 112.438 112.438 121.350 -8.912 RESID 16 (V): HA 4.922 4.922 3.948 0.974 RESID 16 (V): CA 59.661 59.661 62.974 -3.313 RESID 16 (V): CB 32.989 32.989 33.095 -0.106 RESID 16 (V): H 7.164 7.164 7.323 -0.159 RESID 17 (K): N 120.729 120.729 128.596 -7.867 RESID 17 (K): HA 4.230 4.230 4.373 -0.143 RESID 17 (K): CA 55.486 55.486 57.464 -1.978 RESID 17 (K): CB 32.079 32.079 30.376 1.703 RESID 17 (K): H 8.907 8.907 8.782 0.125 RESID 18 (P): HA 4.130 4.130 4.502 -0.372 RESID 18 (P): CA 65.813 65.813 63.028 2.785 RESID 18 (P): CB 31.864 31.864 31.933 -0.069 RESID 19 (E): N 117.608 117.608 117.917 -0.309 RESID 19 (E): HA 4.011 4.011 4.438 -0.427 RESID 19 (E): CA 61.031 61.031 56.417 4.614 RESID 19 (E): CB 29.117 29.117 29.122 -0.005 RESID 19 (E): H 9.714 9.714 8.688 1.026 RESID 20 (L): N 117.938 117.938 118.704 -0.766 RESID 20 (L): HA 4.258 4.258 4.000 0.258 RESID 20 (L): CA 56.261 56.261 58.264 -2.003 RESID 20 (L): CB 41.894 41.894 40.842 1.052 RESID 20 (L): H 7.188 7.188 7.871 -0.683 RESID 21 (Q): N 118.367 118.367 118.028 0.339 RESID 21 (Q): HA 3.831 3.831 3.954 -0.123 RESID 21 (Q): CA 60.100 60.100 58.547 1.553 RESID 21 (Q): CB 27.745 27.745 27.663 0.082 RESID 21 (Q): H 7.805 7.805 8.587 -0.782 RESID 22 (K): N 116.715 116.715 120.082 -3.367 RESID 22 (K): HA 3.962 3.962 3.978 -0.016 RESID 22 (K): CA 59.816 59.816 59.436 0.380 RESID 22 (K): CB 32.520 32.520 32.035 0.485 RESID 22 (K): H 8.143 8.143 7.793 0.350 RESID 23 (V): N 118.397 118.397 119.384 -0.987 RESID 23 (V): HA 3.591 3.591 3.593 -0.002 RESID 23 (V): CA 66.313 66.313 66.116 0.197 RESID 23 (V): CB 31.529 31.529 31.270 0.259 RESID 23 (V): H 7.715 7.715 7.570 0.145 RESID 24 (A): N 121.929 121.929 121.840 0.089 RESID 24 (A): HA 4.024 4.024 3.344 0.680 RESID 24 (A): CA 55.444 55.444 55.325 0.119 RESID 24 (A): CB 18.086 18.086 18.406 -0.320 RESID 24 (A): H 8.307 8.307 7.425 0.882 RESID 25 (R): N 114.491 114.491 118.346 -3.855 RESID 25 (R): HA 4.114 4.114 4.157 -0.043 RESID 25 (R): CA 60.717 60.717 59.957 0.760 RESID 25 (R): CB 29.257 29.257 30.173 -0.916 RESID 25 (R): H 8.224 8.224 8.317 -0.093 RESID 26 (R): N 119.944 119.944 118.982 0.962 RESID 26 (R): HA 4.223 4.223 4.000 0.223 RESID 26 (R): CA 57.097 57.097 59.125 -2.028 RESID 26 (R): CB 28.888 28.888 30.072 -1.184 RESID 26 (R): H 7.703 7.703 8.111 -0.408 RESID 27 (A): N 122.041 122.041 123.119 -1.078 RESID 27 (A): HA 3.611 3.611 3.964 -0.353 RESID 27 (A): CA 55.249 55.249 55.012 0.237 RESID 27 (A): CB 15.829 15.829 17.738 -1.909 RESID 27 (A): H 8.754 8.754 8.313 0.441 RESID 28 (L): N 117.421 117.421 118.355 -0.934 RESID 28 (L): HA 4.053 4.053 4.190 -0.137 RESID 28 (L): CA 57.757 57.757 58.200 -0.443 RESID 28 (L): CB 40.351 40.351 42.010 -1.659 RESID 28 (L): H 7.657 7.657 8.013 -0.356 RESID 29 (E): N 114.911 114.911 117.802 -2.891 RESID 29 (E): HA 4.023 4.023 4.134 -0.111 RESID 29 (E): CA 58.489 58.489 58.068 0.421 RESID 29 (E): CB 29.540 29.540 30.119 -0.579 RESID 29 (E): H 7.039 7.039 7.447 -0.408 RESID 30 (L): N 117.166 117.166 118.894 -1.728 RESID 30 (L): HA 4.281 4.281 3.995 0.286 RESID 30 (L): CA 55.266 55.266 56.731 -1.466 RESID 30 (L): CB 44.403 44.403 42.335 2.068 RESID 30 (L): H 7.353 7.353 8.157 -0.804 RESID 31 (S): N 116.260 116.260 114.446 1.814 RESID 31 (S): HA 4.557 4.557 4.251 0.306 RESID 31 (S): CA 55.723 55.723 57.354 -1.631 RESID 31 (S): CB 65.560 65.560 64.108 1.452 RESID 31 (S): H 7.742 7.742 7.900 -0.158 RESID 32 (P): HA 4.609 4.609 4.228 0.381 RESID 32 (P): CA 63.483 63.483 63.855 -0.372 RESID 32 (P): CB 31.236 31.236 31.553 -0.317 RESID 33 (Y): N 114.714 114.714 117.994 -3.280 RESID 33 (Y): HA 4.710 4.710 4.721 -0.011 RESID 33 (Y): CA 56.742 56.742 54.683 2.059 RESID 33 (Y): CB 41.506 41.506 39.657 1.849 RESID 33 (Y): H 7.727 7.727 7.169 0.558 RESID 34 (D): N 125.197 125.197 118.868 6.329 RESID 34 (D): HA 3.524 3.524 4.582 -1.058 RESID 34 (D): CA 52.353 52.353 54.352 -1.999 RESID 34 (D): CB 37.720 37.720 41.940 -4.220 RESID 34 (D): H 8.630 8.630 8.666 -0.036 RESID 35 (F): N 115.803 115.803 113.304 2.499 RESID 35 (F): HA 5.131 5.131 5.569 -0.438 RESID 35 (F): CA 55.839 55.839 56.337 -0.498 RESID 35 (F): CB 40.751 40.751 42.924 -2.173 RESID 35 (F): H 7.250 7.250 8.045 -0.795 RESID 36 (T): N 113.338 113.338 117.021 -3.683 RESID 36 (T): HA 4.769 4.769 4.482 0.287 RESID 36 (T): CA 58.833 58.833 59.539 -0.706 RESID 36 (T): CB 71.387 71.387 70.038 1.349 RESID 36 (T): H 9.026 9.026 9.033 -0.007 RESID 37 (I): N 124.219 124.219 128.655 -4.436 RESID 37 (I): HA 4.676 4.676 4.284 0.392 RESID 37 (I): CA 58.395 58.395 62.126 -3.731 RESID 37 (I): CB 34.649 34.649 37.791 -3.142 RESID 37 (I): H 8.476 8.476 8.968 -0.492 RESID 38 (V): N 124.271 124.271 125.708 -1.437 RESID 38 (V): HA 3.981 3.981 4.224 -0.243 RESID 38 (V): CA 63.144 63.144 62.821 0.323 RESID 38 (V): CB 32.658 32.658 33.080 -0.422 RESID 38 (V): H 8.640 8.640 8.568 0.072 RESID 39 (Q): N 115.210 115.210 116.283 -1.073 RESID 39 (Q): HA 4.378 4.378 4.911 -0.533 RESID 39 (Q): CA 56.197 56.197 54.916 1.281 RESID 39 (Q): CB 33.463 33.463 32.256 1.207 RESID 39 (Q): H 7.305 7.305 7.822 -0.517 RESID 40 (G): N 116.022 116.022 111.003 5.019 RESID 40 (G): CA 45.347 45.347 45.698 -0.351 RESID 40 (G): H 8.851 8.851 8.365 0.486 RESID 41 (I): N 132.358 132.358 120.856 11.502 RESID 41 (I): HA 4.715 4.715 4.475 0.240 RESID 41 (I): CA 61.575 61.575 59.132 2.443 RESID 41 (I): CB 38.774 38.774 41.454 -2.680 RESID 41 (I): H 8.776 8.776 8.040 0.736 RESID 42 (R): N 123.358 123.358 127.503 -4.145 RESID 42 (R): HA 4.725 4.725 4.498 0.227 RESID 42 (R): CA 54.576 54.576 55.631 -1.055 RESID 42 (R): CB 33.425 33.425 31.244 2.181 RESID 42 (R): H 7.154 7.154 8.551 -1.397 RESID 43 (T): N 115.494 115.494 118.072 -2.578 RESID 43 (T): HA 4.539 4.539 4.322 0.217 RESID 43 (T): CA 61.022 61.022 61.283 -0.261 RESID 43 (T): CB 70.577 70.577 69.416 1.161 RESID 43 (T): H 8.519 8.519 8.443 0.076 RESID 44 (V): N 121.526 121.526 115.358 6.168 RESID 44 (V): HA 3.956 3.956 4.260 -0.304 RESID 44 (V): CA 63.977 63.977 63.961 0.016 RESID 44 (V): CB 32.313 32.313 31.660 0.653 RESID 44 (V): H 8.516 8.516 8.196 0.320 RESID 45 (A): N 125.457 125.457 121.162 4.295 RESID 45 (A): HA 4.260 4.260 4.508 -0.248 RESID 45 (A): CA 53.278 53.278 53.400 -0.122 RESID 45 (A): CB 18.641 18.641 19.246 -0.605 RESID 45 (A): H 8.311 8.311 7.912 0.399 RESID 46 (Q): N 118.271 118.271 120.068 -1.797 RESID 46 (Q): HA 4.232 4.232 4.063 0.169 RESID 46 (Q): CA 56.717 56.717 58.269 -1.552 RESID 46 (Q): CB 28.901 28.901 28.606 0.295 RESID 46 (Q): H 8.109 8.109 8.012 0.097 RESID 47 (S): N 116.127 116.127 114.231 1.896 RESID 47 (S): HA 4.361 4.361 4.080 0.281 RESID 47 (S): CA 59.082 59.082 60.301 -1.219 RESID 47 (S): CB 64.009 64.009 63.049 0.960 RESID 47 (S): H 8.199 8.199 8.031 0.168 RESID 48 (A): N 124.628 124.628 122.238 2.390 RESID 48 (A): HA 4.253 4.253 4.339 -0.086 RESID 48 (A): CA 53.325 53.325 53.516 -0.191 RESID 48 (A): CB 18.552 18.552 19.136 -0.584 RESID 48 (A): H 8.315 8.315 8.169 0.146 RESID 49 (Q): N 119.160 119.160 118.028 1.132 RESID 49 (Q): HA 4.232 4.232 4.248 -0.016 RESID 49 (Q): CA 56.850 56.850 56.552 0.298 RESID 49 (Q): CB 28.992 28.992 28.643 0.349 RESID 49 (Q): H 8.153 8.153 7.899 0.254 RESID 50 (N): N 119.112 119.112 119.796 -0.684 RESID 50 (N): HA 4.660 4.660 4.420 0.240 RESID 50 (N): CA 53.572 53.572 56.508 -2.936 RESID 50 (N): CB 38.376 38.376 38.378 -0.002 RESID 50 (N): H 8.205 8.205 8.225 -0.020 RESID 51 (I): N 120.639 120.639 117.314 3.325 RESID 51 (I): HA 4.095 4.095 4.185 -0.090 RESID 51 (I): CA 61.954 61.954 62.154 -0.200 RESID 51 (I): CB 38.414 38.414 36.251 2.163 RESID 51 (I): H 7.939 7.939 7.369 0.570 RESID 52 (A): N 126.459 126.459 123.258 3.201 RESID 52 (A): HA 4.246 4.246 4.044 0.202 RESID 52 (A): CA 53.189 53.189 54.315 -1.126 RESID 52 (A): CB 18.453 18.453 18.253 0.200 RESID 52 (A): H 8.251 8.251 8.226 0.025 RESID 53 (N): N 116.801 116.801 116.466 0.335 RESID 53 (N): HA 4.648 4.648 4.553 0.095 RESID 53 (N): CA 53.425 53.425 54.707 -1.282 RESID 53 (N): CB 38.600 38.600 39.068 -0.468 RESID 53 (N): H 8.230 8.230 7.698 0.532 RESID 54 (G): N 108.549 108.549 107.102 1.447 RESID 54 (G): CA 45.746 45.746 44.698 1.048 RESID 54 (G): H 8.191 8.191 7.727 0.464 RESID 55 (T): N 112.528 112.528 112.505 0.023 RESID 55 (T): HA 4.282 4.282 4.379 -0.097 RESID 55 (T): CA 62.118 62.118 60.777 1.341 RESID 55 (T): CB 69.796 69.796 70.428 -0.632 RESID 55 (T): H 8.003 8.003 7.508 0.495 RESID 56 (S): N 116.986 116.986 119.248 -2.262 RESID 56 (S): HA 4.362 4.362 4.374 -0.012 RESID 56 (S): CA 58.454 58.454 59.574 -1.120 RESID 56 (S): CB 63.762 63.762 63.262 0.500 RESID 56 (S): H 8.043 8.043 8.683 -0.640 RESID 57 (F): N 121.981 121.981 119.343 2.638 RESID 57 (F): HA 4.579 4.579 4.564 0.015 RESID 57 (F): CA 57.929 57.929 58.815 -0.885 RESID 57 (F): CB 39.068 39.068 38.041 1.026 RESID 57 (F): H 8.120 8.120 7.590 0.530 RESID 58 (L): N 121.621 121.621 122.140 -0.519 RESID 58 (L): HA 4.174 4.174 4.460 -0.286 RESID 58 (L): CA 55.350 55.350 53.810 1.540 RESID 58 (L): CB 42.340 42.340 41.275 1.065 RESID 58 (L): H 7.806 7.806 6.896 0.910 RESID 59 (K): N 120.388 120.388 119.604 0.784 RESID 59 (K): HA 4.230 4.230 4.089 0.141 RESID 59 (K): CA 55.823 55.823 56.956 -1.133 RESID 59 (K): CB 32.616 32.616 31.600 1.016 RESID 59 (K): H 8.068 8.068 7.640 0.428 RESID 60 (D): N 121.094 121.094 122.878 -1.784 RESID 60 (D): HA 4.828 4.828 4.817 0.011 RESID 60 (D): CA 53.698 53.698 52.909 0.789 RESID 60 (D): CB 41.652 41.652 41.856 -0.204 RESID 60 (D): H 7.959 7.959 8.072 -0.113 RESID 61 (P): HA 4.388 4.388 4.545 -0.157 RESID 61 (P): CA 63.263 63.263 62.918 0.345 RESID 61 (P): CB 31.697 31.697 30.509 1.188 RESID 62 (S): N 115.353 115.353 116.210 -0.857 RESID 62 (S): HA 4.365 4.365 4.550 -0.185 RESID 62 (S): CA 59.258 59.258 57.502 1.756 RESID 62 (S): CB 63.634 63.634 64.245 -0.611 RESID 62 (S): H 8.420 8.420 8.335 0.085 RESID 63 (K): N 122.360 122.360 120.587 1.773 RESID 63 (K): HA 4.266 4.266 4.185 0.081 RESID 63 (K): CA 56.628 56.628 57.941 -1.313 RESID 63 (K): CB 29.327 29.327 32.257 -2.930 RESID 63 (K): H 8.405 8.405 8.130 0.275 RESID 65 (K): N 125.418 125.418 120.867 4.551 RESID 65 (K): HA 4.146 4.146 4.561 -0.415 RESID 65 (K): CA 63.350 63.350 56.018 7.332 RESID 65 (K): CB 31.891 31.891 33.141 -1.250 RESID 65 (K): H 8.369 8.369 8.822 -0.453 RESID 66 (H): N 121.236 121.236 119.304 1.932 RESID 66 (H): HA 4.545 4.545 4.420 0.125 RESID 66 (H): CA 59.256 59.256 59.498 -0.242 RESID 66 (H): CB 28.619 28.619 29.625 -1.006 RESID 66 (H): H 8.758 8.758 8.557 0.201 RESID 67 (I): N 120.137 120.137 119.219 0.918 RESID 67 (I): HA 4.372 4.372 4.013 0.359 RESID 67 (I): CA 63.961 63.961 63.574 0.387 RESID 67 (I): CB 37.935 37.935 36.533 1.402 RESID 67 (I): H 7.849 7.849 8.397 -0.548 RESID 68 (T): N 104.067 104.067 109.537 -5.470 RESID 68 (T): HA 4.397 4.397 4.382 0.015 RESID 68 (T): CA 61.343 61.343 61.849 -0.506 RESID 68 (T): CB 68.473 68.473 69.406 -0.933 RESID 68 (T): H 7.168 7.168 7.734 -0.566 RESID 69 (G): N 107.308 107.308 110.902 -3.594 RESID 69 (G): CA 46.665 46.665 46.397 0.269 RESID 69 (G): H 7.169 7.169 7.726 -0.557 RESID 70 (D): N 114.629 114.629 119.681 -5.052 RESID 70 (D): HA 4.734 4.734 4.747 -0.013 RESID 70 (D): CA 54.627 54.627 53.740 0.887 RESID 70 (D): CB 44.451 44.451 40.563 3.888 RESID 70 (D): H 7.644 7.644 7.735 -0.091 RESID 71 (A): N 118.917 118.917 118.568 0.349 RESID 71 (A): HA 5.062 5.062 5.096 -0.034 RESID 71 (A): CA 51.498 51.498 51.194 0.304 RESID 71 (A): CB 21.994 21.994 21.937 0.057 RESID 71 (A): H 7.529 7.529 7.368 0.161 RESID 72 (I): N 110.818 110.818 113.273 -2.455 RESID 72 (I): HA 5.249 5.249 4.527 0.722 RESID 72 (I): CA 58.821 58.821 60.328 -1.507 RESID 72 (I): CB 43.709 43.709 42.076 1.633 RESID 72 (I): H 8.449 8.449 8.779 -0.330 RESID 73 (D): N 117.790 117.790 121.042 -3.252 RESID 73 (D): HA 6.094 6.094 5.426 0.668 RESID 73 (D): CA 52.090 52.090 53.434 -1.344 RESID 73 (D): CB 42.655 42.655 45.224 -2.569 RESID 73 (D): H 8.442 8.442 9.009 -0.567 RESID 74 (F): N 122.479 122.479 122.334 0.145 RESID 74 (F): HA 6.173 6.173 5.425 0.748 RESID 74 (F): CA 54.775 54.775 55.684 -0.909 RESID 74 (F): CB 44.115 44.115 42.517 1.598 RESID 74 (F): H 9.463 9.463 8.452 1.011 RESID 75 (A): N 118.862 118.862 121.384 -2.522 RESID 75 (A): HA 4.453 4.453 4.303 0.150 RESID 75 (A): CA 50.134 50.134 48.881 1.253 RESID 75 (A): CB 21.020 21.020 21.340 -0.320 RESID 75 (A): H 8.575 8.575 9.036 -0.461 RESID 76 (P): HA 4.466 4.466 4.810 -0.344 RESID 76 (P): CA 62.353 62.353 62.965 -0.612 RESID 76 (P): CB 32.135 32.135 31.397 0.738 RESID 77 (Y): N 126.211 126.211 126.187 0.024 RESID 77 (Y): HA 4.835 4.835 4.587 0.248 RESID 77 (Y): CA 56.830 56.830 59.063 -2.233 RESID 77 (Y): CB 40.384 40.384 40.422 -0.039 RESID 77 (Y): H 8.357 8.357 8.460 -0.103 RESID 78 (I): N 124.613 124.613 123.959 0.654 RESID 78 (I): HA 4.210 4.210 4.315 -0.105 RESID 78 (I): CA 59.941 59.941 60.597 -0.656 RESID 78 (I): CB 40.652 40.652 41.645 -0.993 RESID 78 (I): H 8.334 8.334 8.907 -0.573 RESID 79 (N): N 126.361 126.361 125.492 0.869 RESID 79 (N): HA 4.339 4.339 4.417 -0.078 RESID 79 (N): CA 53.937 53.937 53.849 0.088 RESID 79 (N): CB 36.887 36.887 37.440 -0.553 RESID 79 (N): H 9.444 9.444 9.217 0.227 RESID 80 (G): N 102.068 102.068 101.113 0.955 RESID 80 (G): CA 45.663 45.663 45.682 -0.019 RESID 80 (G): H 8.240 8.240 8.888 -0.648 RESID 81 (K): N 117.260 117.260 117.955 -0.695 RESID 81 (K): HA 4.534 4.534 4.200 0.334 RESID 81 (K): CA 54.226 54.226 53.703 0.523 RESID 81 (K): CB 35.655 35.655 35.927 -0.272 RESID 81 (K): H 7.046 7.046 7.465 -0.419 RESID 82 (I): N 122.347 122.347 121.226 1.121 RESID 82 (I): HA 4.091 4.091 3.338 0.753 RESID 82 (I): CA 62.621 62.621 62.162 0.459 RESID 82 (I): CB 37.833 37.833 37.778 0.055 RESID 82 (I): H 8.418 8.418 8.264 0.154 RESID 83 (D): N 128.498 128.498 126.435 2.063 RESID 83 (D): HA 4.808 4.808 4.660 0.148 RESID 83 (D): CA 51.619 51.619 52.687 -1.068 RESID 83 (D): CB 41.079 41.079 40.188 0.891 RESID 83 (D): H 8.028 8.028 8.401 -0.373 RESID 84 (W): N 121.807 121.807 124.312 -2.505 RESID 84 (W): HA 4.574 4.574 4.639 -0.065 RESID 84 (W): CA 58.456 58.456 58.051 0.405 RESID 84 (W): CB 30.177 30.177 30.709 -0.531 RESID 84 (W): H 8.081 8.081 7.749 0.332 RESID 85 (N): N 113.227 113.227 116.304 -3.077 RESID 85 (N): HA 4.975 4.975 4.738 0.237 RESID 85 (N): CA 53.430 53.430 54.523 -1.093 RESID 85 (N): CB 40.162 40.162 39.058 1.104 RESID 85 (N): H 8.386 8.386 8.072 0.314 RESID 86 (D): N 118.821 118.821 122.635 -3.814 RESID 86 (D): HA 4.813 4.813 4.792 0.021 RESID 86 (D): CA 52.255 52.255 54.075 -1.820 RESID 86 (D): CB 37.613 37.613 40.324 -2.711 RESID 86 (D): H 7.405 7.405 8.200 -0.795 RESID 87 (L): N 127.177 127.177 123.517 3.660 RESID 87 (L): HA 4.055 4.055 4.264 -0.209 RESID 87 (L): CA 58.321 58.321 55.684 2.637 RESID 87 (L): CB 40.887 40.887 41.241 -0.354 RESID 87 (L): H 8.274 8.274 7.821 0.453 RESID 88 (E): N 114.132 114.132 119.453 -5.321 RESID 88 (E): HA 3.938 3.938 3.980 -0.042 RESID 88 (E): CA 59.437 59.437 59.581 -0.144 RESID 88 (E): CB 27.987 27.987 29.226 -1.239 RESID 88 (E): H 8.257 8.257 8.603 -0.346 RESID 89 (A): N 122.075 122.075 120.917 1.158 RESID 89 (A): HA 3.799 3.799 4.360 -0.561 RESID 89 (A): CA 54.703 54.703 54.651 0.052 RESID 89 (A): CB 17.635 17.635 18.367 -0.732 RESID 89 (A): H 7.418 7.418 7.548 -0.130 RESID 90 (F): N 116.551 116.551 119.672 -3.121 RESID 90 (F): HA 4.025 4.025 4.315 -0.290 RESID 90 (F): CA 64.150 64.150 59.589 4.561 RESID 90 (F): CB 38.965 38.965 38.855 0.110 RESID 90 (F): H 7.777 7.777 7.587 0.190 RESID 91 (W): N 119.390 119.390 120.202 -0.812 RESID 91 (W): HA 4.578 4.578 4.124 0.454 RESID 91 (W): CA 59.217 59.217 60.818 -1.601 RESID 91 (W): CB 29.802 29.802 29.119 0.683 RESID 91 (W): H 7.821 7.821 8.164 -0.343 RESID 92 (A): N 121.275 121.275 121.961 -0.686 RESID 92 (A): HA 4.124 4.124 4.048 0.076 RESID 92 (A): CA 55.229 55.229 54.880 0.349 RESID 92 (A): CB 18.870 18.870 18.218 0.652 RESID 92 (A): H 8.242 8.242 7.635 0.607 RESID 93 (V): N 120.454 120.454 118.125 2.329 RESID 93 (V): HA 3.600 3.600 3.777 -0.177 RESID 93 (V): CA 66.424 66.424 64.540 1.884 RESID 93 (V): CB 30.676 30.676 32.117 -1.440 RESID 93 (V): H 8.259 8.259 8.072 0.187 RESID 94 (K): N 122.098 122.098 120.605 1.493 RESID 94 (K): HA 3.690 3.690 3.881 -0.191 RESID 94 (K): CA 60.959 60.959 59.483 1.476 RESID 94 (K): CB 31.484 31.484 31.679 -0.195 RESID 94 (K): H 8.382 8.382 7.813 0.569 RESID 95 (K): N 118.030 118.030 118.771 -0.741 RESID 95 (K): HA 3.958 3.958 3.965 -0.007 RESID 95 (K): CA 59.212 59.212 59.152 0.060 RESID 95 (K): CB 31.219 31.219 32.172 -0.953 RESID 95 (K): H 7.957 7.957 7.432 0.525 RESID 96 (A): N 124.359 124.359 120.965 3.394 RESID 96 (A): HA 4.229 4.229 4.085 0.144 RESID 96 (A): CA 55.422 55.422 54.781 0.641 RESID 96 (A): CB 17.148 17.148 18.233 -1.085 RESID 96 (A): H 7.668 7.668 7.472 0.196 RESID 97 (F): N 117.446 117.446 119.201 -1.755 RESID 97 (F): HA 3.883 3.883 4.155 -0.272 RESID 97 (F): CA 63.187 63.187 62.084 1.103 RESID 97 (F): CB 40.401 40.401 39.430 0.971 RESID 97 (F): H 8.369 8.369 8.207 0.162 RESID 98 (E): N 119.148 119.148 117.515 1.633 RESID 98 (E): HA 4.140 4.140 3.937 0.203 RESID 98 (E): CA 59.610 59.610 58.443 1.167 RESID 98 (E): CB 29.444 29.444 29.025 0.419 RESID 98 (E): H 8.821 8.821 7.888 0.933 RESID 99 (Q): N 120.727 120.727 118.036 2.691 RESID 99 (Q): HA 4.061 4.061 4.178 -0.117 RESID 99 (Q): CA 59.130 59.130 57.718 1.412 RESID 99 (Q): CB 27.524 27.524 28.884 -1.360 RESID 99 (Q): H 8.436 8.436 8.026 0.410 RESID 100 (A): N 122.603 122.603 122.445 0.158 RESID 100 (A): HA 3.886 3.886 4.181 -0.295 RESID 100 (A): CA 55.399 55.399 54.792 0.607 RESID 100 (A): CB 19.472 19.472 18.181 1.291 RESID 100 (A): H 8.433 8.433 8.472 -0.039 RESID 101 (G): N 104.253 104.253 105.179 -0.926 RESID 101 (G): CA 47.843 47.843 46.347 1.496 RESID 101 (G): H 9.035 9.035 7.971 1.064 RESID 102 (K): N 121.912 121.912 120.870 1.042 RESID 102 (K): HA 4.116 4.116 4.126 -0.010 RESID 102 (K): CA 59.314 59.314 58.703 0.611 RESID 102 (K): CB 32.179 32.179 32.286 -0.107 RESID 102 (K): H 7.928 7.928 8.098 -0.170 RESID 103 (E): N 119.382 119.382 118.874 0.508 RESID 103 (E): HA 3.989 3.989 4.161 -0.172 RESID 103 (E): CA 59.093 59.093 58.193 0.900 RESID 103 (E): CB 30.127 30.127 29.348 0.779 RESID 103 (E): H 8.406 8.406 7.660 0.746 RESID 104 (L): N 115.551 115.551 117.228 -1.677 RESID 104 (L): HA 4.360 4.360 4.359 0.001 RESID 104 (L): CA 55.185 55.185 55.096 0.089 RESID 104 (L): CB 43.105 43.105 42.484 0.621 RESID 104 (L): H 7.999 7.999 7.971 0.028 RESID 105 (G): N 110.561 110.561 105.405 5.156 RESID 105 (G): CA 46.480 46.480 45.480 1.000 RESID 105 (G): H 7.898 7.898 7.658 0.240 RESID 106 (I): N 121.745 121.745 120.701 1.044 RESID 106 (I): HA 4.227 4.227 3.872 0.355 RESID 106 (I): CA 59.717 59.717 61.562 -1.845 RESID 106 (I): CB 41.096 41.096 38.793 2.303 RESID 106 (I): H 8.428 8.428 7.747 0.681 RESID 107 (K): N 127.736 127.736 127.164 0.572 RESID 107 (K): HA 4.275 4.275 4.177 0.098 RESID 107 (K): CA 57.224 57.224 57.125 0.099 RESID 107 (K): CB 32.752 32.752 32.378 0.374 RESID 107 (K): H 8.489 8.489 8.381 0.108 RESID 108 (L): N 122.881 122.881 124.636 -1.755 RESID 108 (L): HA 5.235 5.235 4.735 0.500 RESID 108 (L): CA 53.287 53.287 54.643 -1.356 RESID 108 (L): CB 47.016 47.016 44.588 2.428 RESID 108 (L): H 8.049 8.049 8.409 -0.360 RESID 109 (R): N 120.726 120.726 125.159 -4.433 RESID 109 (R): HA 4.438 4.438 4.017 0.421 RESID 109 (R): CA 55.193 55.193 55.724 -0.531 RESID 109 (R): CB 33.519 33.519 34.095 -0.576 RESID 109 (R): H 8.736 8.736 8.210 0.526 RESID 110 (F): N 121.516 121.516 121.683 -0.167 RESID 110 (F): HA 5.303 5.303 4.962 0.341 RESID 110 (F): CA 56.644 56.644 56.672 -0.028 RESID 110 (F): CB 40.602 40.602 39.844 0.758 RESID 110 (F): H 8.707 8.707 8.420 0.287 RESID 111 (G): N 108.992 108.992 109.629 -0.637 RESID 111 (G): CA 45.604 45.604 45.510 0.094 RESID 111 (G): H 7.819 7.819 8.799 -0.980 RESID 112 (A): N 111.448 111.448 121.720 -10.272 RESID 112 (A): HA 3.858 3.858 4.483 -0.625 RESID 112 (A): CA 52.083 52.083 52.899 -0.816 RESID 112 (A): CB 18.655 18.655 20.001 -1.346 RESID 112 (A): H 7.945 7.945 7.964 -0.019 RESID 113 (D): N 106.770 106.770 119.403 -12.633 RESID 113 (D): HA 5.157 5.157 4.519 0.638 RESID 113 (D): CA 52.285 52.285 57.373 -5.088 RESID 113 (D): CB 41.465 41.465 40.827 0.638 RESID 113 (D): H 7.000 7.000 8.698 -1.698 RESID 114 (W): N 119.829 119.829 119.943 -0.114 RESID 114 (W): HA 4.184 4.184 4.388 -0.204 RESID 114 (W): CA 61.455 61.455 60.070 1.385 RESID 114 (W): CB 26.427 26.427 29.509 -3.082 RESID 114 (W): H 7.589 7.589 8.470 -0.881 RESID 115 (N): N 117.900 117.900 118.443 -0.543 RESID 115 (N): HA 4.548 4.548 4.447 0.101 RESID 115 (N): CA 55.955 55.955 56.163 -0.208 RESID 115 (N): CB 36.818 36.818 37.996 -1.178 RESID 115 (N): H 9.503 9.503 8.618 0.885 RESID 116 (A): N 123.758 123.758 120.893 2.865 RESID 116 (A): HA 4.181 4.181 4.132 0.049 RESID 116 (A): CA 53.111 53.111 54.245 -1.134 RESID 116 (A): CB 16.596 16.596 18.371 -1.775 RESID 116 (A): H 8.079 8.079 7.614 0.465 RESID 117 (S): N 116.009 116.009 112.873 3.136 RESID 117 (S): HA 4.417 4.417 4.290 0.127 RESID 117 (S): CA 59.433 59.433 59.124 0.309 RESID 117 (S): CB 65.026 65.026 63.990 1.036 RESID 117 (S): H 9.460 9.460 7.949 1.511 RESID 118 (G): N 115.031 115.031 110.873 4.158 RESID 118 (G): CA 45.197 45.197 44.730 0.467 RESID 118 (G): H 10.733 10.733 7.517 3.216 RESID 119 (D): N 116.435 116.435 122.006 -5.571 RESID 119 (D): HA 4.590 4.590 4.750 -0.160 RESID 119 (D): CA 53.181 53.181 53.039 0.142 RESID 119 (D): CB 43.864 43.864 42.515 1.349 RESID 119 (D): H 7.770 7.770 8.017 -0.247 RESID 120 (Y): N 120.253 120.253 117.688 2.565 RESID 120 (Y): HA 6.088 6.088 5.202 0.886 RESID 120 (Y): CA 56.003 56.003 56.231 -0.228 RESID 120 (Y): CB 40.371 40.371 38.991 1.380 RESID 120 (Y): H 6.801 6.801 7.898 -1.097 RESID 121 (H): HA 4.537 4.537 4.568 -0.031 RESID 121 (H): CA 59.002 59.002 55.021 3.981 RESID 121 (H): CB 27.950 27.950 29.226 -1.276 RESID 122 (D): N 111.622 111.622 120.438 -8.816 RESID 122 (D): HA 4.815 4.815 4.289 0.526 RESID 122 (D): CA 51.612 51.612 55.067 -3.455 RESID 122 (D): CB 36.980 36.980 40.202 -3.222 RESID 122 (D): H 8.154 8.154 8.296 -0.142 RESID 124 (I): N 119.763 119.763 113.629 6.134 RESID 124 (I): HA 3.843 3.843 4.082 -0.239 RESID 124 (I): CA 64.714 64.714 63.760 0.954 RESID 124 (I): CB 36.859 36.859 38.337 -1.478 RESID 124 (I): H 7.639 7.639 8.453 -0.814 RESID 125 (K): N 121.010 121.010 118.069 2.941 RESID 125 (K): HA 4.109 4.109 4.284 -0.175 RESID 125 (K): CA 59.241 59.241 57.251 1.990 RESID 125 (K): CB 31.985 31.985 31.885 0.100 RESID 125 (K): H 7.739 7.739 8.439 -0.700 RESID 126 (R): N 115.276 115.276 119.399 -4.123 RESID 126 (R): HA 4.338 4.338 4.188 0.150 RESID 126 (R): CA 57.189 57.189 56.818 0.371 RESID 126 (R): CB 31.015 31.015 30.211 0.804 RESID 126 (R): H 7.904 7.904 8.042 -0.138 RESID 127 (G): N 107.767 107.767 107.156 0.611 RESID 127 (G): CA 45.822 45.822 44.840 0.982 RESID 127 (G): H 7.912 7.912 8.128 -0.216 RESID 128 (T): N 107.570 107.570 112.145 -4.575 RESID 128 (T): HA 4.252 4.252 4.623 -0.371 RESID 128 (T): CA 60.620 60.620 59.853 0.767 RESID 128 (T): CB 69.224 69.224 71.749 -2.525 RESID 128 (T): H 8.121 8.121 7.409 0.712 RESID 129 (Y): N 123.143 123.143 122.851 0.292 RESID 129 (Y): HA 4.173 4.173 4.692 -0.519 RESID 129 (Y): CA 61.448 61.448 56.996 4.452 RESID 129 (Y): CB 38.796 38.796 38.495 0.301 RESID 129 (Y): H 7.209 7.209 8.690 -1.481 RESID 130 (D): N 117.930 117.930 122.831 -4.901 RESID 130 (D): HA 4.641 4.641 4.325 0.316 RESID 130 (D): CA 53.440 53.440 57.244 -3.804 RESID 130 (D): CB 43.221 43.221 40.414 2.807 RESID 130 (D): H 8.216 8.216 7.684 0.532 RESID 132 (G): N 107.481 107.481 108.475 -0.994 RESID 132 (G): CA 44.013 44.013 44.330 -0.317 RESID 132 (G): H 8.304 8.304 7.226 1.078 RESID 133 (H): N 117.609 117.609 122.772 -5.163 RESID 133 (H): HA 5.430 5.430 4.483 0.947 RESID 133 (H): CA 57.155 57.155 57.059 0.096 RESID 133 (H): CB 31.667 31.667 29.535 2.131 RESID 133 (H): H 6.942 6.942 7.354 -0.412 RESID 134 (V): N 133.201 133.201 122.429 10.772 RESID 134 (V): HA 4.254 4.254 4.699 -0.445 RESID 134 (V): CA 61.676 61.676 60.864 0.812 RESID 134 (V): CB 34.775 34.775 34.453 0.323 RESID 134 (V): H 9.127 9.127 8.240 0.887 RESID 135 (E): N 119.904 119.904 124.159 -4.255 RESID 135 (E): HA 5.458 5.458 4.830 0.628 RESID 135 (E): CA 52.126 52.126 53.242 -1.116 RESID 135 (E): CB 34.550 34.550 33.293 1.257 RESID 135 (E): H 8.501 8.501 8.242 0.259 RESID 136 (L): N 119.357 119.357 122.707 -3.350 RESID 136 (L): HA 4.432 4.432 4.504 -0.072 RESID 136 (L): CA 54.772 54.772 54.607 0.165 RESID 136 (L): CB 42.524 42.524 40.398 2.126 RESID 136 (L): H 8.280 8.280 8.333 -0.053 N HA C CA CB H RESID 4 (K): -3.359 0.349 ----- 0.800 0.106 1.053 RESID 5 (F): 3.979 0.433 ----- 1.247 1.225 0.723 RESID 6 (G): -3.754 ----- ----- -0.778 ----- 0.356 RESID 7 (K): -1.109 -0.061 ----- 0.391 0.034 0.120 RESID 8 (N): 1.750 -0.083 ----- 0.990 -0.923 0.566 RESID 9 (S): 1.342 0.130 ----- 0.721 0.179 -0.098 RESID 10 (E): 0.169 -0.008 ----- 0.141 -0.832 0.004 RESID 11 (K): 2.235 -0.075 ----- 0.729 -0.085 0.512 RESID 12 (Q): -4.616 0.076 ----- -1.582 -0.315 -0.491 RESID 13 (L): 3.194 -0.373 ----- 0.657 2.005 0.553 RESID 14 (A): -3.338 -0.355 ----- -0.082 -1.001 0.052 RESID 15 (T): -5.705 0.021 ----- 1.112 1.008 0.057 RESID 16 (V): -8.912 0.974 ----- -3.313 -0.106 -0.159 RESID 17 (K): -7.867 -0.143 ----- -1.978 1.703 0.125 RESID 18 (P): ----- -0.372 ----- 2.785 -0.069 ----- RESID 19 (E): -0.309 -0.427 ----- 4.614 -0.005 1.026 RESID 20 (L): -0.766 0.258 ----- -2.003 1.052 -0.683 RESID 21 (Q): 0.339 -0.123 ----- 1.553 0.082 -0.782 RESID 22 (K): -3.367 -0.016 ----- 0.380 0.485 0.350 RESID 23 (V): -0.987 -0.002 ----- 0.197 0.259 0.145 RESID 24 (A): 0.089 0.680 ----- 0.119 -0.320 0.882 RESID 25 (R): -3.855 -0.043 ----- 0.760 -0.916 -0.093 RESID 26 (R): 0.962 0.223 ----- -2.028 -1.184 -0.408 RESID 27 (A): -1.078 -0.353 ----- 0.237 -1.909 0.441 RESID 28 (L): -0.934 -0.137 ----- -0.443 -1.659 -0.356 RESID 29 (E): -2.891 -0.111 ----- 0.421 -0.579 -0.408 RESID 30 (L): -1.728 0.286 ----- -1.466 2.068 -0.804 RESID 31 (S): 1.814 0.306 ----- -1.631 1.452 -0.158 RESID 32 (P): ----- 0.381 ----- -0.372 -0.317 ----- RESID 33 (Y): -3.280 -0.011 ----- 2.059 1.849 0.558 RESID 34 (D): 6.329 -1.058 ----- -1.999 -4.220 -0.036 RESID 35 (F): 2.499 -0.438 ----- -0.498 -2.173 -0.795 RESID 36 (T): -3.683 0.287 ----- -0.706 1.349 -0.007 RESID 37 (I): -4.436 0.392 ----- -3.731 -3.142 -0.492 RESID 38 (V): -1.437 -0.243 ----- 0.323 -0.422 0.072 RESID 39 (Q): -1.073 -0.533 ----- 1.281 1.207 -0.517 RESID 40 (G): 5.019 ----- ----- -0.351 ----- 0.486 RESID 41 (I): 11.502 0.240 ----- 2.443 -2.680 0.736 RESID 42 (R): -4.145 0.227 ----- -1.055 2.181 -1.397 RESID 43 (T): -2.578 0.217 ----- -0.261 1.161 0.076 RESID 44 (V): 6.168 -0.304 ----- 0.016 0.653 0.320 RESID 45 (A): 4.295 -0.248 ----- -0.122 -0.605 0.399 RESID 46 (Q): -1.797 0.169 ----- -1.552 0.295 0.097 RESID 47 (S): 1.896 0.281 ----- -1.219 0.960 0.168 RESID 48 (A): 2.390 -0.086 ----- -0.191 -0.584 0.146 RESID 49 (Q): 1.132 -0.016 ----- 0.298 0.349 0.254 RESID 50 (N): -0.684 0.240 ----- -2.936 -0.002 -0.020 RESID 51 (I): 3.325 -0.090 ----- -0.200 2.163 0.570 RESID 52 (A): 3.201 0.202 ----- -1.126 0.200 0.025 RESID 53 (N): 0.335 0.095 ----- -1.282 -0.468 0.532 RESID 54 (G): 1.447 ----- ----- 1.048 ----- 0.464 RESID 55 (T): 0.023 -0.097 ----- 1.341 -0.632 0.495 RESID 56 (S): -2.262 -0.012 ----- -1.120 0.500 -0.640 RESID 57 (F): 2.638 0.015 ----- -0.885 1.026 0.530 RESID 58 (L): -0.519 -0.286 ----- 1.540 1.065 0.910 RESID 59 (K): 0.784 0.141 ----- -1.133 1.016 0.428 RESID 60 (D): -1.784 0.011 ----- 0.789 -0.204 -0.113 RESID 61 (P): ----- -0.157 ----- 0.345 1.188 ----- RESID 62 (S): -0.857 -0.185 ----- 1.756 -0.611 0.085 RESID 63 (K): 1.773 0.081 ----- -1.313 -2.930 0.275 RESID 65 (K): 4.551 -0.415 ----- 7.332 -1.250 -0.453 RESID 66 (H): 1.932 0.125 ----- -0.242 -1.006 0.201 RESID 67 (I): 0.918 0.359 ----- 0.387 1.402 -0.548 RESID 68 (T): -5.470 0.015 ----- -0.506 -0.933 -0.566 RESID 69 (G): -3.594 ----- ----- 0.269 ----- -0.557 RESID 70 (D): -5.052 -0.013 ----- 0.887 3.888 -0.091 RESID 71 (A): 0.349 -0.034 ----- 0.304 0.057 0.161 RESID 72 (I): -2.455 0.722 ----- -1.507 1.633 -0.330 RESID 73 (D): -3.252 0.668 ----- -1.344 -2.569 -0.567 RESID 74 (F): 0.145 0.748 ----- -0.909 1.598 1.011 RESID 75 (A): -2.522 0.150 ----- 1.253 -0.320 -0.461 RESID 76 (P): ----- -0.344 ----- -0.612 0.738 ----- RESID 77 (Y): 0.024 0.248 ----- -2.233 -0.039 -0.103 RESID 78 (I): 0.654 -0.105 ----- -0.656 -0.993 -0.573 RESID 79 (N): 0.869 -0.078 ----- 0.088 -0.553 0.227 RESID 80 (G): 0.955 ----- ----- -0.019 ----- -0.648 RESID 81 (K): -0.695 0.334 ----- 0.523 -0.272 -0.419 RESID 82 (I): 1.121 0.753 ----- 0.459 0.055 0.154 RESID 83 (D): 2.063 0.148 ----- -1.068 0.891 -0.373 RESID 84 (W): -2.505 -0.065 ----- 0.405 -0.531 0.332 RESID 85 (N): -3.077 0.237 ----- -1.093 1.104 0.314 RESID 86 (D): -3.814 0.021 ----- -1.820 -2.711 -0.795 RESID 87 (L): 3.660 -0.209 ----- 2.637 -0.354 0.453 RESID 88 (E): -5.321 -0.042 ----- -0.144 -1.239 -0.346 RESID 89 (A): 1.158 -0.561 ----- 0.052 -0.732 -0.130 RESID 90 (F): -3.121 -0.290 ----- 4.561 0.110 0.190 RESID 91 (W): -0.812 0.454 ----- -1.601 0.683 -0.343 RESID 92 (A): -0.686 0.076 ----- 0.349 0.652 0.607 RESID 93 (V): 2.329 -0.177 ----- 1.884 -1.440 0.187 RESID 94 (K): 1.493 -0.191 ----- 1.476 -0.195 0.569 RESID 95 (K): -0.741 -0.007 ----- 0.060 -0.953 0.525 RESID 96 (A): 3.394 0.144 ----- 0.641 -1.085 0.196 RESID 97 (F): -1.755 -0.272 ----- 1.103 0.971 0.162 RESID 98 (E): 1.633 0.203 ----- 1.167 0.419 0.933 RESID 99 (Q): 2.691 -0.117 ----- 1.412 -1.360 0.410 RESID 100 (A): 0.158 -0.295 ----- 0.607 1.291 -0.039 RESID 101 (G): -0.926 ----- ----- 1.496 ----- 1.064 RESID 102 (K): 1.042 -0.010 ----- 0.611 -0.107 -0.170 RESID 103 (E): 0.508 -0.172 ----- 0.900 0.779 0.746 RESID 104 (L): -1.677 0.001 ----- 0.089 0.621 0.028 RESID 105 (G): 5.156 ----- ----- 1.000 ----- 0.240 RESID 106 (I): 1.044 0.355 ----- -1.845 2.303 0.681 RESID 107 (K): 0.572 0.098 ----- 0.099 0.374 0.108 RESID 108 (L): -1.755 0.500 ----- -1.356 2.428 -0.360 RESID 109 (R): -4.433 0.421 ----- -0.531 -0.576 0.526 RESID 110 (F): -0.167 0.341 ----- -0.028 0.758 0.287 RESID 111 (G): -0.637 ----- ----- 0.094 ----- -0.980 RESID 112 (A): -10.272 -0.625 ----- -0.816 -1.346 -0.019 RESID 113 (D): -12.633 0.638 ----- -5.088 0.638 -1.698 RESID 114 (W): -0.114 -0.204 ----- 1.385 -3.082 -0.881 RESID 115 (N): -0.543 0.101 ----- -0.208 -1.178 0.885 RESID 116 (A): 2.865 0.049 ----- -1.134 -1.775 0.465 RESID 117 (S): 3.136 0.127 ----- 0.309 1.036 1.511 RESID 118 (G): 4.158 ----- ----- 0.467 ----- 3.216 RESID 119 (D): -5.571 -0.160 ----- 0.142 1.349 -0.247 RESID 120 (Y): 2.565 0.886 ----- -0.228 1.380 -1.097 RESID 121 (H): ----- -0.031 ----- 3.981 -1.276 ----- RESID 122 (D): -8.816 0.526 ----- -3.455 -3.222 -0.142 RESID 124 (I): 6.134 -0.239 ----- 0.954 -1.478 -0.814 RESID 125 (K): 2.941 -0.175 ----- 1.990 0.100 -0.700 RESID 126 (R): -4.123 0.150 ----- 0.371 0.804 -0.138 RESID 127 (G): 0.611 ----- ----- 0.982 ----- -0.216 RESID 128 (T): -4.575 -0.371 ----- 0.767 -2.525 0.712 RESID 129 (Y): 0.292 -0.519 ----- 4.452 0.301 -1.481 RESID 130 (D): -4.901 0.316 ----- -3.804 2.807 0.532 RESID 132 (G): -0.994 ----- ----- -0.317 ----- 1.078 RESID 133 (H): -5.163 0.947 ----- 0.096 2.131 -0.412 RESID 134 (V): 10.772 -0.445 ----- 0.812 0.323 0.887 RESID 135 (E): -4.255 0.628 ----- -1.116 1.257 0.259 RESID 136 (L): -3.350 -0.072 ----- 0.165 2.126 -0.053 DATA CS_STAT_INFO N RMS: 3.673 ppm Count: 126 Average Difference: 0.486 +/- 3.655 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 140 Average Difference: -0.064 +/- 0.348 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.665 ppm Count: 131 Average Difference: -0.051 +/- 1.671 ppm DATA CS_STAT_INFO CB RMS: 1.395 ppm Count: 120 Average Difference: -0.019 +/- 1.401 ppm DATA CS_STAT_INFO HN RMS: 0.640 ppm Count: 126 Average Difference: -0.080 +/- 0.637 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (F): N 121.785 121.785 123.729 -1.944 RESID 3 (F): HA 4.792 4.792 4.069 0.723 RESID 3 (F): CA 56.407 56.407 59.245 -2.838 RESID 3 (F): CB 40.111 40.111 39.345 0.766 RESID 3 (F): H 8.534 8.534 8.711 -0.177 RESID 4 (K): N 119.409 119.409 124.610 -5.201 RESID 4 (K): HA 4.452 4.452 4.054 0.398 RESID 4 (K): CA 54.774 54.774 54.228 0.546 RESID 4 (K): CB 35.710 35.710 34.592 1.119 RESID 4 (K): H 8.367 8.367 7.408 0.959 RESID 5 (F): N 124.495 124.495 122.492 2.003 RESID 5 (F): HA 4.873 4.873 4.460 0.413 RESID 5 (F): CA 58.636 58.636 57.453 1.183 RESID 5 (F): CB 39.217 39.217 37.987 1.230 RESID 5 (F): H 8.603 8.603 7.865 0.738 RESID 6 (G): N 108.622 108.622 112.280 -3.658 RESID 6 (G): CA 43.819 43.819 44.654 -0.835 RESID 6 (G): H 8.559 8.559 8.262 0.297 RESID 7 (K): N 119.341 119.341 120.474 -1.133 RESID 7 (K): HA 3.958 3.958 4.080 -0.122 RESID 7 (K): CA 60.087 60.087 59.270 0.817 RESID 7 (K): CB 32.399 32.399 32.337 0.062 RESID 7 (K): H 8.692 8.692 8.615 0.077 RESID 8 (N): N 118.555 118.555 116.093 2.462 RESID 8 (N): HA 4.551 4.551 4.650 -0.099 RESID 8 (N): CA 56.776 56.776 55.911 0.865 RESID 8 (N): CB 36.961 36.961 38.264 -1.303 RESID 8 (N): H 9.185 9.185 8.557 0.628 RESID 9 (S): N 118.632 118.632 116.369 2.263 RESID 9 (S): HA 4.283 4.283 4.356 -0.073 RESID 9 (S): CA 62.790 62.790 62.381 0.409 RESID 9 (S): CB 62.790 62.790 63.203 -0.413 RESID 9 (S): H 8.076 8.076 8.020 0.056 RESID 10 (E): N 120.882 120.882 121.220 -0.338 RESID 10 (E): HA 3.977 3.977 3.995 -0.018 RESID 10 (E): CA 59.409 59.409 59.575 -0.166 RESID 10 (E): CB 28.556 28.556 29.874 -1.318 RESID 10 (E): H 8.351 8.351 8.479 -0.128 RESID 11 (K): N 120.030 120.030 118.079 1.951 RESID 11 (K): HA 4.056 4.056 4.102 -0.046 RESID 11 (K): CA 59.477 59.477 58.465 1.012 RESID 11 (K): CB 32.032 32.032 31.822 0.210 RESID 11 (K): H 7.937 7.937 7.617 0.320 RESID 12 (Q): N 114.749 114.749 119.746 -4.997 RESID 12 (Q): HA 4.147 4.147 4.089 0.058 RESID 12 (Q): CA 57.373 57.373 59.129 -1.756 RESID 12 (Q): CB 28.511 28.511 28.823 -0.312 RESID 12 (Q): H 7.562 7.562 7.765 -0.203 RESID 13 (L): N 121.751 121.751 118.280 3.471 RESID 13 (L): HA 3.880 3.880 4.231 -0.351 RESID 13 (L): CA 57.080 57.080 55.888 1.192 RESID 13 (L): CB 42.413 42.413 40.151 2.262 RESID 13 (L): H 8.725 8.725 8.104 0.621 RESID 14 (A): N 116.323 116.323 120.041 -3.718 RESID 14 (A): HA 4.070 4.070 4.199 -0.129 RESID 14 (A): CA 53.706 53.706 53.873 -0.167 RESID 14 (A): CB 18.020 18.020 18.741 -0.721 RESID 14 (A): H 7.574 7.574 7.456 0.118 RESID 15 (T): N 104.034 104.034 109.928 -5.894 RESID 15 (T): HA 4.431 4.431 4.431 -0.000 RESID 15 (T): CA 62.381 62.381 61.130 1.250 RESID 15 (T): CB 70.327 70.327 69.578 0.749 RESID 15 (T): H 7.326 7.326 7.300 0.026 RESID 16 (V): N 112.438 112.438 121.304 -8.866 RESID 16 (V): HA 4.922 4.922 3.942 0.980 RESID 16 (V): CA 59.661 59.661 63.061 -3.400 RESID 16 (V): CB 32.989 32.989 33.244 -0.255 RESID 16 (V): H 7.164 7.164 7.400 -0.236 RESID 17 (K): N 120.729 120.729 127.976 -7.247 RESID 17 (K): HA 4.230 4.230 4.340 -0.110 RESID 17 (K): CA 55.486 55.486 57.839 -2.353 RESID 17 (K): CB 32.079 32.079 30.799 1.280 RESID 17 (K): H 8.907 8.907 8.773 0.134 RESID 18 (P): HA 4.130 4.130 4.487 -0.357 RESID 18 (P): CA 65.813 65.813 63.013 2.800 RESID 18 (P): CB 31.864 31.864 32.079 -0.215 RESID 19 (E): N 117.608 117.608 117.834 -0.226 RESID 19 (E): HA 4.011 4.011 4.438 -0.427 RESID 19 (E): CA 61.031 61.031 56.547 4.484 RESID 19 (E): CB 29.117 29.117 29.148 -0.031 RESID 19 (E): H 9.714 9.714 8.715 0.999 RESID 20 (L): N 117.938 117.938 118.857 -0.919 RESID 20 (L): HA 4.258 4.258 3.977 0.281 RESID 20 (L): CA 56.261 56.261 58.106 -1.845 RESID 20 (L): CB 41.894 41.894 40.751 1.143 RESID 20 (L): H 7.188 7.188 7.931 -0.743 RESID 21 (Q): N 118.367 118.367 118.351 0.016 RESID 21 (Q): HA 3.831 3.831 3.969 -0.138 RESID 21 (Q): CA 60.100 60.100 58.729 1.371 RESID 21 (Q): CB 27.745 27.745 27.553 0.192 RESID 21 (Q): H 7.805 7.805 8.492 -0.687 RESID 22 (K): N 116.715 116.715 120.171 -3.456 RESID 22 (K): HA 3.962 3.962 3.970 -0.008 RESID 22 (K): CA 59.816 59.816 59.619 0.197 RESID 22 (K): CB 32.520 32.520 32.052 0.468 RESID 22 (K): H 8.143 8.143 8.196 -0.053 RESID 23 (V): N 118.397 118.397 119.604 -1.207 RESID 23 (V): HA 3.591 3.591 3.512 0.079 RESID 23 (V): CA 66.313 66.313 66.153 0.160 RESID 23 (V): CB 31.529 31.529 31.568 -0.039 RESID 23 (V): H 7.715 7.715 7.570 0.145 RESID 24 (A): N 121.929 121.929 121.885 0.044 RESID 24 (A): HA 4.024 4.024 3.598 0.426 RESID 24 (A): CA 55.444 55.444 55.387 0.057 RESID 24 (A): CB 18.086 18.086 18.366 -0.280 RESID 24 (A): H 8.307 8.307 7.422 0.885 RESID 25 (R): N 114.491 114.491 118.422 -3.931 RESID 25 (R): HA 4.114 4.114 4.209 -0.095 RESID 25 (R): CA 60.717 60.717 59.971 0.746 RESID 25 (R): CB 29.257 29.257 30.242 -0.985 RESID 25 (R): H 8.224 8.224 8.372 -0.148 RESID 26 (R): N 119.944 119.944 118.855 1.089 RESID 26 (R): HA 4.223 4.223 3.992 0.231 RESID 26 (R): CA 57.097 57.097 59.172 -2.075 RESID 26 (R): CB 28.888 28.888 30.132 -1.244 RESID 26 (R): H 7.703 7.703 8.030 -0.327 RESID 27 (A): N 122.041 122.041 122.600 -0.559 RESID 27 (A): HA 3.611 3.611 3.902 -0.291 RESID 27 (A): CA 55.249 55.249 54.828 0.421 RESID 27 (A): CB 15.829 15.829 17.651 -1.822 RESID 27 (A): H 8.754 8.754 8.117 0.637 RESID 28 (L): N 117.421 117.421 118.522 -1.101 RESID 28 (L): HA 4.053 4.053 4.124 -0.071 RESID 28 (L): CA 57.757 57.757 58.244 -0.487 RESID 28 (L): CB 40.351 40.351 42.000 -1.649 RESID 28 (L): H 7.657 7.657 7.951 -0.294 RESID 29 (E): N 114.911 114.911 117.601 -2.690 RESID 29 (E): HA 4.023 4.023 4.113 -0.090 RESID 29 (E): CA 58.489 58.489 58.028 0.461 RESID 29 (E): CB 29.540 29.540 30.082 -0.542 RESID 29 (E): H 7.039 7.039 7.407 -0.368 RESID 30 (L): N 117.166 117.166 118.831 -1.665 RESID 30 (L): HA 4.281 4.281 3.991 0.290 RESID 30 (L): CA 55.266 55.266 56.620 -1.354 RESID 30 (L): CB 44.403 44.403 42.342 2.061 RESID 30 (L): H 7.353 7.353 7.990 -0.637 RESID 31 (S): N 116.260 116.260 114.428 1.832 RESID 31 (S): HA 4.557 4.557 4.205 0.352 RESID 31 (S): CA 55.723 55.723 57.279 -1.556 RESID 31 (S): CB 65.560 65.560 64.059 1.500 RESID 31 (S): H 7.742 7.742 7.892 -0.150 RESID 32 (P): HA 4.609 4.609 4.176 0.433 RESID 32 (P): CA 63.483 63.483 63.777 -0.294 RESID 32 (P): CB 31.236 31.236 31.441 -0.204 RESID 33 (Y): N 114.714 114.714 116.969 -2.255 RESID 33 (Y): HA 4.710 4.710 4.723 -0.013 RESID 33 (Y): CA 56.742 56.742 55.109 1.633 RESID 33 (Y): CB 41.506 41.506 39.480 2.026 RESID 33 (Y): H 7.727 7.727 7.014 0.713 RESID 34 (D): N 125.197 125.197 119.582 5.615 RESID 34 (D): HA 3.524 3.524 4.502 -0.978 RESID 34 (D): CA 52.353 52.353 54.307 -1.954 RESID 34 (D): CB 37.720 37.720 41.466 -3.746 RESID 34 (D): H 8.630 8.630 8.818 -0.188 RESID 35 (F): N 115.803 115.803 113.133 2.670 RESID 35 (F): HA 5.131 5.131 5.414 -0.283 RESID 35 (F): CA 55.839 55.839 56.151 -0.312 RESID 35 (F): CB 40.751 40.751 42.820 -2.069 RESID 35 (F): H 7.250 7.250 7.924 -0.674 RESID 36 (T): N 113.338 113.338 117.384 -4.046 RESID 36 (T): HA 4.769 4.769 4.404 0.365 RESID 36 (T): CA 58.833 58.833 59.324 -0.491 RESID 36 (T): CB 71.387 71.387 69.817 1.570 RESID 36 (T): H 9.026 9.026 8.909 0.117 RESID 37 (I): N 124.219 124.219 128.073 -3.854 RESID 37 (I): HA 4.676 4.676 4.278 0.398 RESID 37 (I): CA 58.395 58.395 62.062 -3.667 RESID 37 (I): CB 34.649 34.649 37.764 -3.115 RESID 37 (I): H 8.476 8.476 9.047 -0.571 RESID 38 (V): N 124.271 124.271 126.430 -2.159 RESID 38 (V): HA 3.981 3.981 4.208 -0.227 RESID 38 (V): CA 63.144 63.144 63.338 -0.194 RESID 38 (V): CB 32.658 32.658 33.036 -0.378 RESID 38 (V): H 8.640 8.640 8.575 0.065 RESID 39 (Q): N 115.210 115.210 117.926 -2.716 RESID 39 (Q): HA 4.378 4.378 4.685 -0.307 RESID 39 (Q): CA 56.197 56.197 55.188 1.009 RESID 39 (Q): CB 33.463 33.463 31.694 1.769 RESID 39 (Q): H 7.305 7.305 7.884 -0.579 RESID 40 (G): N 116.022 116.022 112.142 3.880 RESID 40 (G): CA 45.347 45.347 45.180 0.167 RESID 40 (G): H 8.851 8.851 8.972 -0.121 RESID 41 (I): N 132.358 132.358 120.063 12.295 RESID 41 (I): HA 4.715 4.715 4.482 0.233 RESID 41 (I): CA 61.575 61.575 58.965 2.610 RESID 41 (I): CB 38.774 38.774 42.117 -3.344 RESID 41 (I): H 8.776 8.776 7.890 0.886 RESID 42 (R): N 123.358 123.358 126.697 -3.339 RESID 42 (R): HA 4.725 4.725 4.653 0.072 RESID 42 (R): CA 54.576 54.576 54.884 -0.308 RESID 42 (R): CB 33.425 33.425 30.681 2.744 RESID 42 (R): H 7.154 7.154 8.516 -1.362 RESID 43 (T): N 115.494 115.494 117.564 -2.070 RESID 43 (T): HA 4.539 4.539 4.346 0.193 RESID 43 (T): CA 61.022 61.022 61.035 -0.014 RESID 43 (T): CB 70.577 70.577 69.448 1.129 RESID 43 (T): H 8.519 8.519 8.461 0.058 RESID 44 (V): N 121.526 121.526 115.776 5.750 RESID 44 (V): HA 3.956 3.956 4.129 -0.173 RESID 44 (V): CA 63.977 63.977 63.933 0.044 RESID 44 (V): CB 32.313 32.313 31.062 1.251 RESID 44 (V): H 8.516 8.516 8.271 0.245 RESID 45 (A): N 125.457 125.457 121.675 3.782 RESID 45 (A): HA 4.260 4.260 4.478 -0.218 RESID 45 (A): CA 53.278 53.278 53.212 0.066 RESID 45 (A): CB 18.641 18.641 19.526 -0.885 RESID 45 (A): H 8.311 8.311 7.961 0.350 RESID 46 (Q): N 118.271 118.271 119.813 -1.542 RESID 46 (Q): HA 4.232 4.232 4.096 0.136 RESID 46 (Q): CA 56.717 56.717 58.125 -1.408 RESID 46 (Q): CB 28.901 28.901 28.208 0.693 RESID 46 (Q): H 8.109 8.109 7.908 0.201 RESID 47 (S): N 116.127 116.127 113.628 2.499 RESID 47 (S): HA 4.361 4.361 4.427 -0.066 RESID 47 (S): CA 59.082 59.082 60.375 -1.293 RESID 47 (S): CB 64.009 64.009 63.102 0.907 RESID 47 (S): H 8.199 8.199 8.194 0.005 RESID 48 (A): N 124.628 124.628 122.996 1.632 RESID 48 (A): HA 4.253 4.253 4.295 -0.042 RESID 48 (A): CA 53.325 53.325 53.898 -0.573 RESID 48 (A): CB 18.552 18.552 18.844 -0.292 RESID 48 (A): H 8.315 8.315 8.209 0.106 RESID 49 (Q): N 119.160 119.160 118.186 0.974 RESID 49 (Q): HA 4.232 4.232 4.227 0.005 RESID 49 (Q): CA 56.850 56.850 56.692 0.158 RESID 49 (Q): CB 28.992 28.992 28.489 0.503 RESID 49 (Q): H 8.153 8.153 7.893 0.260 RESID 50 (N): N 119.112 119.112 119.621 -0.509 RESID 50 (N): HA 4.660 4.660 4.461 0.199 RESID 50 (N): CA 53.572 53.572 56.389 -2.817 RESID 50 (N): CB 38.376 38.376 38.387 -0.011 RESID 50 (N): H 8.205 8.205 8.066 0.139 RESID 51 (I): N 120.639 120.639 114.811 5.828 RESID 51 (I): HA 4.095 4.095 4.073 0.022 RESID 51 (I): CA 61.954 61.954 61.841 0.113 RESID 51 (I): CB 38.414 38.414 36.700 1.714 RESID 51 (I): H 7.939 7.939 7.339 0.600 RESID 52 (A): N 126.459 126.459 123.955 2.504 RESID 52 (A): HA 4.246 4.246 4.398 -0.152 RESID 52 (A): CA 53.189 53.189 51.613 1.576 RESID 52 (A): CB 18.453 18.453 17.276 1.177 RESID 52 (A): H 8.251 8.251 8.315 -0.064 RESID 53 (N): N 116.801 116.801 117.966 -1.165 RESID 53 (N): HA 4.648 4.648 4.708 -0.060 RESID 53 (N): CA 53.425 53.425 54.164 -0.739 RESID 53 (N): CB 38.600 38.600 39.319 -0.719 RESID 53 (N): H 8.230 8.230 8.110 0.120 RESID 54 (G): N 108.549 108.549 106.499 2.050 RESID 54 (G): CA 45.746 45.746 45.311 0.435 RESID 54 (G): H 8.191 8.191 8.474 -0.283 RESID 55 (T): N 112.528 112.528 113.900 -1.372 RESID 55 (T): HA 4.282 4.282 4.649 -0.367 RESID 55 (T): CA 62.118 62.118 60.589 1.529 RESID 55 (T): CB 69.796 69.796 70.578 -0.782 RESID 55 (T): H 8.003 8.003 7.771 0.232 RESID 56 (S): N 116.986 116.986 119.903 -2.917 RESID 56 (S): HA 4.362 4.362 4.602 -0.240 RESID 56 (S): CA 58.454 58.454 59.462 -1.008 RESID 56 (S): CB 63.762 63.762 63.549 0.213 RESID 56 (S): H 8.043 8.043 8.796 -0.752 RESID 57 (F): N 121.981 121.981 121.705 0.276 RESID 57 (F): HA 4.579 4.579 4.267 0.312 RESID 57 (F): CA 57.929 57.929 61.109 -3.180 RESID 57 (F): CB 39.068 39.068 39.348 -0.280 RESID 57 (F): H 8.120 8.120 7.918 0.202 RESID 58 (L): N 121.621 121.621 117.846 3.775 RESID 58 (L): HA 4.174 4.174 4.459 -0.285 RESID 58 (L): CA 55.350 55.350 54.123 1.227 RESID 58 (L): CB 42.340 42.340 41.058 1.282 RESID 58 (L): H 7.806 7.806 7.810 -0.004 RESID 59 (K): N 120.388 120.388 122.493 -2.105 RESID 59 (K): HA 4.230 4.230 4.265 -0.035 RESID 59 (K): CA 55.823 55.823 56.786 -0.963 RESID 59 (K): CB 32.616 32.616 31.619 0.997 RESID 59 (K): H 8.068 8.068 7.593 0.475 RESID 60 (D): N 121.094 121.094 122.929 -1.835 RESID 60 (D): HA 4.828 4.828 4.885 -0.057 RESID 60 (D): CA 53.698 53.698 53.194 0.504 RESID 60 (D): CB 41.652 41.652 40.091 1.561 RESID 60 (D): H 7.959 7.959 8.076 -0.117 RESID 61 (P): HA 4.388 4.388 4.289 0.099 RESID 61 (P): CA 63.263 63.263 64.844 -1.581 RESID 61 (P): CB 31.697 31.697 32.016 -0.319 RESID 62 (S): N 115.353 115.353 112.042 3.311 RESID 62 (S): HA 4.365 4.365 4.206 0.159 RESID 62 (S): CA 59.258 59.258 59.966 -0.708 RESID 62 (S): CB 63.634 63.634 62.149 1.485 RESID 62 (S): H 8.420 8.420 8.522 -0.102 RESID 63 (K): N 122.360 122.360 120.266 2.094 RESID 63 (K): HA 4.266 4.266 4.129 0.137 RESID 63 (K): CA 56.628 56.628 57.740 -1.112 RESID 63 (K): CB 29.327 29.327 32.412 -3.085 RESID 63 (K): H 8.405 8.405 7.500 0.905 RESID 65 (K): N 125.418 125.418 118.861 6.557 RESID 65 (K): HA 4.146 4.146 4.791 -0.645 RESID 65 (K): CA 63.350 63.350 57.566 5.784 RESID 65 (K): CB 31.891 31.891 33.447 -1.556 RESID 65 (K): H 8.369 8.369 8.767 -0.398 RESID 66 (H): N 121.236 121.236 119.509 1.727 RESID 66 (H): HA 4.545 4.545 4.414 0.131 RESID 66 (H): CA 59.256 59.256 59.883 -0.627 RESID 66 (H): CB 28.619 28.619 29.723 -1.104 RESID 66 (H): H 8.758 8.758 8.222 0.536 RESID 67 (I): N 120.137 120.137 117.437 2.700 RESID 67 (I): HA 4.372 4.372 3.912 0.460 RESID 67 (I): CA 63.961 63.961 64.633 -0.672 RESID 67 (I): CB 37.935 37.935 37.612 0.323 RESID 67 (I): H 7.849 7.849 8.512 -0.663 RESID 68 (T): N 104.067 104.067 108.823 -4.756 RESID 68 (T): HA 4.397 4.397 4.295 0.102 RESID 68 (T): CA 61.343 61.343 62.023 -0.680 RESID 68 (T): CB 68.473 68.473 68.493 -0.020 RESID 68 (T): H 7.168 7.168 7.588 -0.420 RESID 69 (G): N 107.308 107.308 110.236 -2.928 RESID 69 (G): CA 46.665 46.665 46.389 0.276 RESID 69 (G): H 7.169 7.169 7.748 -0.579 RESID 70 (D): N 114.629 114.629 117.096 -2.467 RESID 70 (D): HA 4.734 4.734 4.579 0.155 RESID 70 (D): CA 54.627 54.627 53.587 1.040 RESID 70 (D): CB 44.451 44.451 41.530 2.921 RESID 70 (D): H 7.644 7.644 7.786 -0.142 RESID 71 (A): N 118.917 118.917 119.275 -0.358 RESID 71 (A): HA 5.062 5.062 5.068 -0.006 RESID 71 (A): CA 51.498 51.498 51.419 0.079 RESID 71 (A): CB 21.994 21.994 21.772 0.222 RESID 71 (A): H 7.529 7.529 7.306 0.223 RESID 72 (I): N 110.818 110.818 113.386 -2.568 RESID 72 (I): HA 5.249 5.249 4.519 0.730 RESID 72 (I): CA 58.821 58.821 60.353 -1.532 RESID 72 (I): CB 43.709 43.709 42.106 1.603 RESID 72 (I): H 8.449 8.449 8.678 -0.229 RESID 73 (D): N 117.790 117.790 121.431 -3.641 RESID 73 (D): HA 6.094 6.094 5.540 0.554 RESID 73 (D): CA 52.090 52.090 53.040 -0.950 RESID 73 (D): CB 42.655 42.655 45.071 -2.416 RESID 73 (D): H 8.442 8.442 8.859 -0.417 RESID 74 (F): N 122.479 122.479 121.804 0.675 RESID 74 (F): HA 6.173 6.173 5.353 0.820 RESID 74 (F): CA 54.775 54.775 55.923 -1.148 RESID 74 (F): CB 44.115 44.115 42.592 1.523 RESID 74 (F): H 9.463 9.463 9.024 0.439 RESID 75 (A): N 118.862 118.862 121.228 -2.366 RESID 75 (A): HA 4.453 4.453 4.439 0.014 RESID 75 (A): CA 50.134 50.134 49.137 0.997 RESID 75 (A): CB 21.020 21.020 21.534 -0.514 RESID 75 (A): H 8.575 8.575 8.982 -0.407 RESID 76 (P): HA 4.466 4.466 4.606 -0.140 RESID 76 (P): CA 62.353 62.353 62.820 -0.467 RESID 76 (P): CB 32.135 32.135 31.157 0.978 RESID 77 (Y): N 126.211 126.211 125.976 0.235 RESID 77 (Y): HA 4.835 4.835 4.590 0.245 RESID 77 (Y): CA 56.830 56.830 58.933 -2.103 RESID 77 (Y): CB 40.384 40.384 40.491 -0.107 RESID 77 (Y): H 8.357 8.357 8.237 0.120 RESID 78 (I): N 124.613 124.613 124.144 0.469 RESID 78 (I): HA 4.210 4.210 4.293 -0.083 RESID 78 (I): CA 59.941 59.941 60.328 -0.387 RESID 78 (I): CB 40.652 40.652 41.614 -0.962 RESID 78 (I): H 8.334 8.334 8.936 -0.602 RESID 79 (N): N 126.361 126.361 125.572 0.789 RESID 79 (N): HA 4.339 4.339 4.421 -0.082 RESID 79 (N): CA 53.937 53.937 53.802 0.135 RESID 79 (N): CB 36.887 36.887 36.478 0.409 RESID 79 (N): H 9.444 9.444 9.142 0.302 RESID 80 (G): N 102.068 102.068 101.917 0.151 RESID 80 (G): CA 45.663 45.663 45.527 0.136 RESID 80 (G): H 8.240 8.240 8.862 -0.622 RESID 81 (K): N 117.260 117.260 116.830 0.430 RESID 81 (K): HA 4.534 4.534 4.358 0.176 RESID 81 (K): CA 54.226 54.226 53.328 0.898 RESID 81 (K): CB 35.655 35.655 34.900 0.755 RESID 81 (K): H 7.046 7.046 7.458 -0.412 RESID 82 (I): N 122.347 122.347 120.672 1.675 RESID 82 (I): HA 4.091 4.091 3.424 0.667 RESID 82 (I): CA 62.621 62.621 62.172 0.449 RESID 82 (I): CB 37.833 37.833 37.862 -0.029 RESID 82 (I): H 8.418 8.418 8.317 0.101 RESID 83 (D): N 128.498 128.498 127.022 1.476 RESID 83 (D): HA 4.808 4.808 4.741 0.067 RESID 83 (D): CA 51.619 51.619 53.433 -1.814 RESID 83 (D): CB 41.079 41.079 40.199 0.880 RESID 83 (D): H 8.028 8.028 8.390 -0.362 RESID 84 (W): N 121.807 121.807 123.552 -1.745 RESID 84 (W): HA 4.574 4.574 4.752 -0.178 RESID 84 (W): CA 58.456 58.456 58.453 0.003 RESID 84 (W): CB 30.177 30.177 30.705 -0.528 RESID 84 (W): H 8.081 8.081 8.065 0.016 RESID 85 (N): N 113.227 113.227 117.061 -3.834 RESID 85 (N): HA 4.975 4.975 4.769 0.206 RESID 85 (N): CA 53.430 53.430 53.786 -0.356 RESID 85 (N): CB 40.162 40.162 39.733 0.429 RESID 85 (N): H 8.386 8.386 8.291 0.095 RESID 86 (D): N 118.821 118.821 121.204 -2.383 RESID 86 (D): HA 4.813 4.813 4.830 -0.017 RESID 86 (D): CA 52.255 52.255 53.962 -1.707 RESID 86 (D): CB 37.613 37.613 40.244 -2.631 RESID 86 (D): H 7.405 7.405 8.112 -0.707 RESID 87 (L): N 127.177 127.177 124.438 2.739 RESID 87 (L): HA 4.055 4.055 4.195 -0.140 RESID 87 (L): CA 58.321 58.321 57.277 1.044 RESID 87 (L): CB 40.887 40.887 42.309 -1.422 RESID 87 (L): H 8.274 8.274 7.923 0.351 RESID 88 (E): N 114.132 114.132 119.237 -5.105 RESID 88 (E): HA 3.938 3.938 4.294 -0.356 RESID 88 (E): CA 59.437 59.437 59.765 -0.328 RESID 88 (E): CB 27.987 27.987 29.284 -1.297 RESID 88 (E): H 8.257 8.257 8.615 -0.358 RESID 89 (A): N 122.075 122.075 120.246 1.829 RESID 89 (A): HA 3.799 3.799 4.261 -0.462 RESID 89 (A): CA 54.703 54.703 54.117 0.586 RESID 89 (A): CB 17.635 17.635 18.445 -0.810 RESID 89 (A): H 7.418 7.418 7.561 -0.143 RESID 90 (F): N 116.551 116.551 121.290 -4.739 RESID 90 (F): HA 4.025 4.025 4.173 -0.148 RESID 90 (F): CA 64.150 64.150 61.596 2.554 RESID 90 (F): CB 38.965 38.965 39.199 -0.234 RESID 90 (F): H 7.777 7.777 7.390 0.387 RESID 91 (W): N 119.390 119.390 117.732 1.658 RESID 91 (W): HA 4.578 4.578 4.415 0.163 RESID 91 (W): CA 59.217 59.217 59.120 0.097 RESID 91 (W): CB 29.802 29.802 27.914 1.888 RESID 91 (W): H 7.821 7.821 8.266 -0.445 RESID 92 (A): N 121.275 121.275 123.834 -2.559 RESID 92 (A): HA 4.124 4.124 3.455 0.669 RESID 92 (A): CA 55.229 55.229 54.305 0.924 RESID 92 (A): CB 18.870 18.870 17.730 1.140 RESID 92 (A): H 8.242 8.242 6.987 1.255 RESID 93 (V): N 120.454 120.454 118.273 2.181 RESID 93 (V): HA 3.600 3.600 3.735 -0.135 RESID 93 (V): CA 66.424 66.424 64.449 1.975 RESID 93 (V): CB 30.676 30.676 31.503 -0.827 RESID 93 (V): H 8.259 8.259 7.707 0.552 RESID 94 (K): N 122.098 122.098 120.715 1.383 RESID 94 (K): HA 3.690 3.690 3.988 -0.298 RESID 94 (K): CA 60.959 60.959 60.107 0.852 RESID 94 (K): CB 31.484 31.484 32.186 -0.702 RESID 94 (K): H 8.382 8.382 8.072 0.310 RESID 95 (K): N 118.030 118.030 118.463 -0.433 RESID 95 (K): HA 3.958 3.958 4.258 -0.300 RESID 95 (K): CA 59.212 59.212 59.107 0.105 RESID 95 (K): CB 31.219 31.219 32.358 -1.139 RESID 95 (K): H 7.957 7.957 7.681 0.276 RESID 96 (A): N 124.359 124.359 121.020 3.339 RESID 96 (A): HA 4.229 4.229 4.137 0.092 RESID 96 (A): CA 55.422 55.422 54.706 0.716 RESID 96 (A): CB 17.148 17.148 18.053 -0.905 RESID 96 (A): H 7.668 7.668 7.644 0.024 RESID 97 (F): N 117.446 117.446 119.435 -1.989 RESID 97 (F): HA 3.883 3.883 4.128 -0.245 RESID 97 (F): CA 63.187 63.187 62.406 0.781 RESID 97 (F): CB 40.401 40.401 39.358 1.043 RESID 97 (F): H 8.369 8.369 8.172 0.197 RESID 98 (E): N 119.148 119.148 117.996 1.152 RESID 98 (E): HA 4.140 4.140 3.873 0.267 RESID 98 (E): CA 59.610 59.610 59.089 0.521 RESID 98 (E): CB 29.444 29.444 28.979 0.465 RESID 98 (E): H 8.821 8.821 8.137 0.684 RESID 99 (Q): N 120.727 120.727 118.014 2.713 RESID 99 (Q): HA 4.061 4.061 4.206 -0.145 RESID 99 (Q): CA 59.130 59.130 57.699 1.431 RESID 99 (Q): CB 27.524 27.524 28.540 -1.016 RESID 99 (Q): H 8.436 8.436 7.901 0.535 RESID 100 (A): N 122.603 122.603 122.529 0.074 RESID 100 (A): HA 3.886 3.886 4.090 -0.204 RESID 100 (A): CA 55.399 55.399 54.911 0.488 RESID 100 (A): CB 19.472 19.472 18.215 1.257 RESID 100 (A): H 8.433 8.433 8.142 0.291 RESID 101 (G): N 104.253 104.253 105.140 -0.887 RESID 101 (G): CA 47.843 47.843 46.551 1.292 RESID 101 (G): H 9.035 9.035 8.161 0.874 RESID 102 (K): N 121.912 121.912 122.412 -0.500 RESID 102 (K): HA 4.116 4.116 4.136 -0.020 RESID 102 (K): CA 59.314 59.314 58.895 0.418 RESID 102 (K): CB 32.179 32.179 32.289 -0.110 RESID 102 (K): H 7.928 7.928 7.409 0.519 RESID 103 (E): N 119.382 119.382 118.542 0.840 RESID 103 (E): HA 3.989 3.989 4.193 -0.204 RESID 103 (E): CA 59.093 59.093 58.460 0.633 RESID 103 (E): CB 30.127 30.127 29.462 0.665 RESID 103 (E): H 8.406 8.406 7.666 0.740 RESID 104 (L): N 115.551 115.551 118.052 -2.501 RESID 104 (L): HA 4.360 4.360 4.220 0.140 RESID 104 (L): CA 55.185 55.185 55.553 -0.368 RESID 104 (L): CB 43.105 43.105 42.391 0.715 RESID 104 (L): H 7.999 7.999 8.289 -0.290 RESID 105 (G): N 110.561 110.561 105.617 4.944 RESID 105 (G): CA 46.480 46.480 45.239 1.241 RESID 105 (G): H 7.898 7.898 7.651 0.247 RESID 106 (I): N 121.745 121.745 121.678 0.067 RESID 106 (I): HA 4.227 4.227 3.990 0.237 RESID 106 (I): CA 59.717 59.717 61.541 -1.824 RESID 106 (I): CB 41.096 41.096 38.754 2.342 RESID 106 (I): H 8.428 8.428 7.782 0.646 RESID 107 (K): N 127.736 127.736 126.838 0.898 RESID 107 (K): HA 4.275 4.275 4.138 0.137 RESID 107 (K): CA 57.224 57.224 57.664 -0.440 RESID 107 (K): CB 32.752 32.752 32.694 0.057 RESID 107 (K): H 8.489 8.489 8.456 0.033 RESID 108 (L): N 122.881 122.881 122.109 0.772 RESID 108 (L): HA 5.235 5.235 4.692 0.543 RESID 108 (L): CA 53.287 53.287 54.598 -1.311 RESID 108 (L): CB 47.016 47.016 44.176 2.840 RESID 108 (L): H 8.049 8.049 8.042 0.007 RESID 109 (R): N 120.726 120.726 125.476 -4.750 RESID 109 (R): HA 4.438 4.438 4.314 0.124 RESID 109 (R): CA 55.193 55.193 56.327 -1.134 RESID 109 (R): CB 33.519 33.519 33.594 -0.075 RESID 109 (R): H 8.736 8.736 7.980 0.756 RESID 110 (F): N 121.516 121.516 120.057 1.459 RESID 110 (F): HA 5.303 5.303 5.017 0.286 RESID 110 (F): CA 56.644 56.644 55.191 1.453 RESID 110 (F): CB 40.602 40.602 39.940 0.662 RESID 110 (F): H 8.707 8.707 8.175 0.532 RESID 111 (G): N 108.992 108.992 108.649 0.343 RESID 111 (G): CA 45.604 45.604 45.258 0.346 RESID 111 (G): H 7.819 7.819 9.000 -1.181 RESID 112 (A): N 111.448 111.448 126.374 -14.926 RESID 112 (A): HA 3.858 3.858 4.389 -0.531 RESID 112 (A): CA 52.083 52.083 53.767 -1.684 RESID 112 (A): CB 18.655 18.655 20.249 -1.594 RESID 112 (A): H 7.945 7.945 8.178 -0.233 RESID 113 (D): N 106.770 106.770 117.235 -10.465 RESID 113 (D): HA 5.157 5.157 4.861 0.296 RESID 113 (D): CA 52.285 52.285 54.207 -1.922 RESID 113 (D): CB 41.465 41.465 41.601 -0.136 RESID 113 (D): H 7.000 7.000 8.531 -1.531 RESID 114 (W): N 119.829 119.829 120.127 -0.298 RESID 114 (W): HA 4.184 4.184 4.254 -0.070 RESID 114 (W): CA 61.455 61.455 60.620 0.835 RESID 114 (W): CB 26.427 26.427 29.249 -2.822 RESID 114 (W): H 7.589 7.589 8.667 -1.078 RESID 115 (N): N 117.900 117.900 115.027 2.873 RESID 115 (N): HA 4.548 4.548 4.384 0.164 RESID 115 (N): CA 55.955 55.955 55.224 0.731 RESID 115 (N): CB 36.818 36.818 37.640 -0.822 RESID 115 (N): H 9.503 9.503 8.385 1.118 RESID 116 (A): N 123.758 123.758 122.072 1.686 RESID 116 (A): HA 4.181 4.181 4.006 0.175 RESID 116 (A): CA 53.111 53.111 53.879 -0.768 RESID 116 (A): CB 16.596 16.596 18.361 -1.765 RESID 116 (A): H 8.079 8.079 7.367 0.712 RESID 117 (S): N 116.009 116.009 112.821 3.188 RESID 117 (S): HA 4.417 4.417 4.088 0.329 RESID 117 (S): CA 59.433 59.433 60.362 -0.929 RESID 117 (S): CB 65.026 65.026 63.427 1.599 RESID 117 (S): H 9.460 9.460 7.522 1.938 RESID 118 (G): N 115.031 115.031 109.856 5.175 RESID 118 (G): CA 45.197 45.197 45.335 -0.138 RESID 118 (G): H 10.733 10.733 7.660 3.073 RESID 119 (D): N 116.435 116.435 119.567 -3.132 RESID 119 (D): HA 4.590 4.590 4.810 -0.220 RESID 119 (D): CA 53.181 53.181 52.947 0.234 RESID 119 (D): CB 43.864 43.864 42.794 1.070 RESID 119 (D): H 7.770 7.770 8.057 -0.287 RESID 120 (Y): N 120.253 120.253 118.877 1.376 RESID 120 (Y): HA 6.088 6.088 4.711 1.377 RESID 120 (Y): CA 56.003 56.003 57.498 -1.495 RESID 120 (Y): CB 40.371 40.371 38.332 2.039 RESID 120 (Y): H 6.801 6.801 8.831 -2.030 RESID 121 (H): HA 4.537 4.537 4.647 -0.110 RESID 121 (H): CA 59.002 59.002 55.832 3.170 RESID 121 (H): CB 27.950 27.950 29.475 -1.525 RESID 122 (D): N 111.622 111.622 117.940 -6.318 RESID 122 (D): HA 4.815 4.815 4.406 0.409 RESID 122 (D): CA 51.612 51.612 53.739 -2.127 RESID 122 (D): CB 36.980 36.980 39.863 -2.883 RESID 122 (D): H 8.154 8.154 8.214 -0.060 RESID 124 (I): N 119.763 119.763 117.655 2.108 RESID 124 (I): HA 3.843 3.843 3.670 0.173 RESID 124 (I): CA 64.714 64.714 63.743 0.970 RESID 124 (I): CB 36.859 36.859 37.683 -0.824 RESID 124 (I): H 7.639 7.639 7.800 -0.161 RESID 125 (K): N 121.010 121.010 117.174 3.836 RESID 125 (K): HA 4.109 4.109 4.013 0.096 RESID 125 (K): CA 59.241 59.241 58.504 0.737 RESID 125 (K): CB 31.985 31.985 31.816 0.169 RESID 125 (K): H 7.739 7.739 8.138 -0.399 RESID 126 (R): N 115.276 115.276 119.213 -3.937 RESID 126 (R): HA 4.338 4.338 4.219 0.119 RESID 126 (R): CA 57.189 57.189 55.787 1.402 RESID 126 (R): CB 31.015 31.015 30.495 0.520 RESID 126 (R): H 7.904 7.904 7.566 0.338 RESID 127 (G): N 107.767 107.767 107.310 0.457 RESID 127 (G): CA 45.822 45.822 44.722 1.100 RESID 127 (G): H 7.912 7.912 7.543 0.369 RESID 128 (T): N 107.570 107.570 113.428 -5.858 RESID 128 (T): HA 4.252 4.252 4.534 -0.282 RESID 128 (T): CA 60.620 60.620 59.672 0.948 RESID 128 (T): CB 69.224 69.224 70.372 -1.148 RESID 128 (T): H 8.121 8.121 7.432 0.689 RESID 129 (Y): N 123.143 123.143 123.032 0.111 RESID 129 (Y): HA 4.173 4.173 4.637 -0.464 RESID 129 (Y): CA 61.448 61.448 57.886 3.562 RESID 129 (Y): CB 38.796 38.796 38.864 -0.068 RESID 129 (Y): H 7.209 7.209 8.706 -1.497 RESID 130 (D): N 117.930 117.930 121.668 -3.738 RESID 130 (D): HA 4.641 4.641 4.387 0.254 RESID 130 (D): CA 53.440 53.440 55.952 -2.512 RESID 130 (D): CB 43.221 43.221 40.058 3.163 RESID 130 (D): H 8.216 8.216 7.382 0.834 RESID 132 (G): N 107.481 107.481 109.057 -1.576 RESID 132 (G): CA 44.013 44.013 44.269 -0.256 RESID 132 (G): H 8.304 8.304 7.769 0.535 RESID 133 (H): N 117.609 117.609 122.619 -5.010 RESID 133 (H): HA 5.430 5.430 4.576 0.854 RESID 133 (H): CA 57.155 57.155 57.332 -0.177 RESID 133 (H): CB 31.667 31.667 29.296 2.371 RESID 133 (H): H 6.942 6.942 7.484 -0.542 RESID 134 (V): N 133.201 133.201 122.766 10.435 RESID 134 (V): HA 4.254 4.254 4.691 -0.437 RESID 134 (V): CA 61.676 61.676 60.859 0.817 RESID 134 (V): CB 34.775 34.775 34.214 0.561 RESID 134 (V): H 9.127 9.127 8.216 0.911 RESID 135 (E): N 119.904 119.904 123.605 -3.701 RESID 135 (E): HA 5.458 5.458 5.113 0.345 RESID 135 (E): CA 52.126 52.126 53.766 -1.640 RESID 135 (E): CB 34.550 34.550 33.793 0.757 RESID 135 (E): H 8.501 8.501 8.151 0.350 RESID 136 (L): N 119.357 119.357 122.167 -2.810 RESID 136 (L): HA 4.432 4.432 4.628 -0.196 RESID 136 (L): CA 54.772 54.772 54.833 -0.061 RESID 136 (L): CB 42.524 42.524 42.430 0.094 RESID 136 (L): H 8.280 8.280 8.696 -0.416 N HA C CA CB H RESID 4 (K): -5.201 0.398 ----- 0.546 1.119 0.959 RESID 5 (F): 2.003 0.413 ----- 1.183 1.230 0.738 RESID 6 (G): -3.658 ----- ----- -0.835 ----- 0.297 RESID 7 (K): -1.133 -0.122 ----- 0.817 0.062 0.077 RESID 8 (N): 2.462 -0.099 ----- 0.865 -1.303 0.628 RESID 9 (S): 2.263 -0.073 ----- 0.409 -0.413 0.056 RESID 10 (E): -0.338 -0.018 ----- -0.166 -1.318 -0.128 RESID 11 (K): 1.951 -0.046 ----- 1.012 0.210 0.320 RESID 12 (Q): -4.997 0.058 ----- -1.756 -0.312 -0.203 RESID 13 (L): 3.471 -0.351 ----- 1.192 2.262 0.621 RESID 14 (A): -3.718 -0.129 ----- -0.167 -0.721 0.118 RESID 15 (T): -5.894 -0.000 ----- 1.250 0.749 0.026 RESID 16 (V): -8.866 0.980 ----- -3.400 -0.255 -0.236 RESID 17 (K): -7.247 -0.110 ----- -2.353 1.280 0.134 RESID 18 (P): ----- -0.357 ----- 2.800 -0.215 ----- RESID 19 (E): -0.226 -0.427 ----- 4.484 -0.031 0.999 RESID 20 (L): -0.919 0.281 ----- -1.845 1.143 -0.743 RESID 21 (Q): 0.016 -0.138 ----- 1.371 0.192 -0.687 RESID 22 (K): -3.456 -0.008 ----- 0.197 0.468 -0.053 RESID 23 (V): -1.207 0.079 ----- 0.160 -0.039 0.145 RESID 24 (A): 0.044 0.426 ----- 0.057 -0.280 0.885 RESID 25 (R): -3.931 -0.095 ----- 0.746 -0.985 -0.148 RESID 26 (R): 1.089 0.231 ----- -2.075 -1.244 -0.327 RESID 27 (A): -0.559 -0.291 ----- 0.421 -1.822 0.637 RESID 28 (L): -1.101 -0.071 ----- -0.487 -1.649 -0.294 RESID 29 (E): -2.690 -0.090 ----- 0.461 -0.542 -0.368 RESID 30 (L): -1.665 0.290 ----- -1.354 2.061 -0.637 RESID 31 (S): 1.832 0.352 ----- -1.556 1.500 -0.150 RESID 32 (P): ----- 0.433 ----- -0.294 -0.204 ----- RESID 33 (Y): -2.255 -0.013 ----- 1.633 2.026 0.713 RESID 34 (D): 5.615 -0.978 ----- -1.954 -3.746 -0.188 RESID 35 (F): 2.670 -0.283 ----- -0.312 -2.069 -0.674 RESID 36 (T): -4.046 0.365 ----- -0.491 1.570 0.117 RESID 37 (I): -3.854 0.398 ----- -3.667 -3.115 -0.571 RESID 38 (V): -2.159 -0.227 ----- -0.194 -0.378 0.065 RESID 39 (Q): -2.716 -0.307 ----- 1.009 1.769 -0.579 RESID 40 (G): 3.880 ----- ----- 0.167 ----- -0.121 RESID 41 (I): 12.295 0.233 ----- 2.610 -3.344 0.886 RESID 42 (R): -3.339 0.072 ----- -0.308 2.744 -1.362 RESID 43 (T): -2.070 0.193 ----- -0.014 1.129 0.058 RESID 44 (V): 5.750 -0.173 ----- 0.044 1.251 0.245 RESID 45 (A): 3.782 -0.218 ----- 0.066 -0.885 0.350 RESID 46 (Q): -1.542 0.136 ----- -1.408 0.693 0.201 RESID 47 (S): 2.499 -0.066 ----- -1.293 0.907 0.005 RESID 48 (A): 1.632 -0.042 ----- -0.573 -0.292 0.106 RESID 49 (Q): 0.974 0.005 ----- 0.158 0.503 0.260 RESID 50 (N): -0.509 0.199 ----- -2.817 -0.011 0.139 RESID 51 (I): 5.828 0.022 ----- 0.113 1.714 0.600 RESID 52 (A): 2.504 -0.152 ----- 1.576 1.177 -0.064 RESID 53 (N): -1.165 -0.060 ----- -0.739 -0.719 0.120 RESID 54 (G): 2.050 ----- ----- 0.435 ----- -0.283 RESID 55 (T): -1.372 -0.367 ----- 1.529 -0.782 0.232 RESID 56 (S): -2.917 -0.240 ----- -1.008 0.213 -0.752 RESID 57 (F): 0.276 0.312 ----- -3.180 -0.280 0.202 RESID 58 (L): 3.775 -0.285 ----- 1.227 1.282 -0.004 RESID 59 (K): -2.105 -0.035 ----- -0.963 0.997 0.475 RESID 60 (D): -1.835 -0.057 ----- 0.504 1.561 -0.117 RESID 61 (P): ----- 0.099 ----- -1.581 -0.319 ----- RESID 62 (S): 3.311 0.159 ----- -0.708 1.485 -0.102 RESID 63 (K): 2.094 0.137 ----- -1.112 -3.085 0.905 RESID 65 (K): 6.557 -0.645 ----- 5.784 -1.556 -0.398 RESID 66 (H): 1.727 0.131 ----- -0.627 -1.104 0.536 RESID 67 (I): 2.700 0.460 ----- -0.672 0.323 -0.663 RESID 68 (T): -4.756 0.102 ----- -0.680 -0.020 -0.420 RESID 69 (G): -2.928 ----- ----- 0.276 ----- -0.579 RESID 70 (D): -2.467 0.155 ----- 1.040 2.921 -0.142 RESID 71 (A): -0.358 -0.006 ----- 0.079 0.222 0.223 RESID 72 (I): -2.568 0.730 ----- -1.532 1.603 -0.229 RESID 73 (D): -3.641 0.554 ----- -0.950 -2.416 -0.417 RESID 74 (F): 0.675 0.820 ----- -1.148 1.523 0.439 RESID 75 (A): -2.366 0.014 ----- 0.997 -0.514 -0.407 RESID 76 (P): ----- -0.140 ----- -0.467 0.978 ----- RESID 77 (Y): 0.235 0.245 ----- -2.103 -0.107 0.120 RESID 78 (I): 0.469 -0.083 ----- -0.387 -0.962 -0.602 RESID 79 (N): 0.789 -0.082 ----- 0.135 0.409 0.302 RESID 80 (G): 0.151 ----- ----- 0.136 ----- -0.622 RESID 81 (K): 0.430 0.176 ----- 0.898 0.755 -0.412 RESID 82 (I): 1.675 0.667 ----- 0.449 -0.029 0.101 RESID 83 (D): 1.476 0.067 ----- -1.814 0.880 -0.362 RESID 84 (W): -1.745 -0.178 ----- 0.003 -0.528 0.016 RESID 85 (N): -3.834 0.206 ----- -0.356 0.429 0.095 RESID 86 (D): -2.383 -0.017 ----- -1.707 -2.631 -0.707 RESID 87 (L): 2.739 -0.140 ----- 1.044 -1.422 0.351 RESID 88 (E): -5.105 -0.356 ----- -0.328 -1.297 -0.358 RESID 89 (A): 1.829 -0.462 ----- 0.586 -0.810 -0.143 RESID 90 (F): -4.739 -0.148 ----- 2.554 -0.234 0.387 RESID 91 (W): 1.658 0.163 ----- 0.097 1.888 -0.445 RESID 92 (A): -2.559 0.669 ----- 0.924 1.140 1.255 RESID 93 (V): 2.181 -0.135 ----- 1.975 -0.827 0.552 RESID 94 (K): 1.383 -0.298 ----- 0.852 -0.702 0.310 RESID 95 (K): -0.433 -0.300 ----- 0.105 -1.139 0.276 RESID 96 (A): 3.339 0.092 ----- 0.716 -0.905 0.024 RESID 97 (F): -1.989 -0.245 ----- 0.781 1.043 0.197 RESID 98 (E): 1.152 0.267 ----- 0.521 0.465 0.684 RESID 99 (Q): 2.713 -0.145 ----- 1.431 -1.016 0.535 RESID 100 (A): 0.074 -0.204 ----- 0.488 1.257 0.291 RESID 101 (G): -0.887 ----- ----- 1.292 ----- 0.874 RESID 102 (K): -0.500 -0.020 ----- 0.418 -0.110 0.519 RESID 103 (E): 0.840 -0.204 ----- 0.633 0.665 0.740 RESID 104 (L): -2.501 0.140 ----- -0.368 0.715 -0.290 RESID 105 (G): 4.944 ----- ----- 1.241 ----- 0.247 RESID 106 (I): 0.067 0.237 ----- -1.824 2.342 0.646 RESID 107 (K): 0.898 0.137 ----- -0.440 0.057 0.033 RESID 108 (L): 0.772 0.543 ----- -1.311 2.840 0.007 RESID 109 (R): -4.750 0.124 ----- -1.134 -0.075 0.756 RESID 110 (F): 1.459 0.286 ----- 1.453 0.662 0.532 RESID 111 (G): 0.343 ----- ----- 0.346 ----- -1.181 RESID 112 (A): -14.926 -0.531 ----- -1.684 -1.594 -0.233 RESID 113 (D): -10.465 0.296 ----- -1.922 -0.136 -1.531 RESID 114 (W): -0.298 -0.070 ----- 0.835 -2.822 -1.078 RESID 115 (N): 2.873 0.164 ----- 0.731 -0.822 1.118 RESID 116 (A): 1.686 0.175 ----- -0.768 -1.765 0.712 RESID 117 (S): 3.188 0.329 ----- -0.929 1.599 1.938 RESID 118 (G): 5.175 ----- ----- -0.138 ----- 3.073 RESID 119 (D): -3.132 -0.220 ----- 0.234 1.070 -0.287 RESID 120 (Y): 1.376 1.377 ----- -1.495 2.039 -2.030 RESID 121 (H): ----- -0.110 ----- 3.170 -1.525 ----- RESID 122 (D): -6.318 0.409 ----- -2.127 -2.883 -0.060 RESID 124 (I): 2.108 0.173 ----- 0.970 -0.824 -0.161 RESID 125 (K): 3.836 0.096 ----- 0.737 0.169 -0.399 RESID 126 (R): -3.937 0.119 ----- 1.402 0.520 0.338 RESID 127 (G): 0.457 ----- ----- 1.100 ----- 0.369 RESID 128 (T): -5.858 -0.282 ----- 0.948 -1.148 0.689 RESID 129 (Y): 0.111 -0.464 ----- 3.562 -0.068 -1.497 RESID 130 (D): -3.738 0.254 ----- -2.512 3.163 0.834 RESID 132 (G): -1.576 ----- ----- -0.256 ----- 0.535 RESID 133 (H): -5.010 0.854 ----- -0.177 2.371 -0.542 RESID 134 (V): 10.435 -0.437 ----- 0.817 0.561 0.911 RESID 135 (E): -3.701 0.345 ----- -1.640 0.757 0.350 RESID 136 (L): -2.810 -0.196 ----- -0.061 0.094 -0.416 DATA CS_STAT_INFO N RMS: 3.702 ppm Count: 126 Average Difference: 0.431 +/- 3.691 ppm DATA CS_STAT_INFO HA RMS: 0.348 ppm Count: 140 Average Difference: -0.054 +/- 0.345 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.464 ppm Count: 131 Average Difference: 0.017 +/- 1.470 ppm DATA CS_STAT_INFO CB RMS: 1.395 ppm Count: 120 Average Difference: -0.060 +/- 1.400 ppm DATA CS_STAT_INFO HN RMS: 0.651 ppm Count: 126 Average Difference: -0.069 +/- 0.650 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (F): N 121.785 121.785 120.484 1.301 RESID 3 (F): HA 4.792 4.792 4.313 0.479 RESID 3 (F): CA 56.407 56.407 58.122 -1.715 RESID 3 (F): CB 40.111 40.111 39.777 0.334 RESID 3 (F): H 8.534 8.534 8.187 0.347 RESID 4 (K): N 119.409 119.409 122.709 -3.300 RESID 4 (K): HA 4.452 4.452 4.025 0.427 RESID 4 (K): CA 54.774 54.774 54.193 0.581 RESID 4 (K): CB 35.710 35.710 34.453 1.257 RESID 4 (K): H 8.367 8.367 7.360 1.007 RESID 5 (F): N 124.495 124.495 120.310 4.185 RESID 5 (F): HA 4.873 4.873 4.429 0.444 RESID 5 (F): CA 58.636 58.636 57.512 1.124 RESID 5 (F): CB 39.217 39.217 38.201 1.016 RESID 5 (F): H 8.603 8.603 7.783 0.820 RESID 6 (G): N 108.622 108.622 112.291 -3.669 RESID 6 (G): CA 43.819 43.819 44.750 -0.931 RESID 6 (G): H 8.559 8.559 8.091 0.468 RESID 7 (K): N 119.341 119.341 121.117 -1.776 RESID 7 (K): HA 3.958 3.958 4.005 -0.047 RESID 7 (K): CA 60.087 60.087 60.009 0.078 RESID 7 (K): CB 32.399 32.399 32.274 0.125 RESID 7 (K): H 8.692 8.692 8.666 0.026 RESID 8 (N): N 118.555 118.555 115.394 3.161 RESID 8 (N): HA 4.551 4.551 4.548 0.003 RESID 8 (N): CA 56.776 56.776 55.305 1.471 RESID 8 (N): CB 36.961 36.961 38.129 -1.168 RESID 8 (N): H 9.185 9.185 8.494 0.691 RESID 9 (S): N 118.632 118.632 119.064 -0.432 RESID 9 (S): HA 4.283 4.283 4.197 0.086 RESID 9 (S): CA 62.790 62.790 62.097 0.693 RESID 9 (S): CB 62.790 62.790 63.103 -0.313 RESID 9 (S): H 8.076 8.076 7.968 0.108 RESID 10 (E): N 120.882 120.882 120.023 0.859 RESID 10 (E): HA 3.977 3.977 3.910 0.067 RESID 10 (E): CA 59.409 59.409 59.225 0.184 RESID 10 (E): CB 28.556 28.556 28.715 -0.159 RESID 10 (E): H 8.351 8.351 8.481 -0.130 RESID 11 (K): N 120.030 120.030 120.130 -0.100 RESID 11 (K): HA 4.056 4.056 4.107 -0.051 RESID 11 (K): CA 59.477 59.477 58.816 0.662 RESID 11 (K): CB 32.032 32.032 32.347 -0.315 RESID 11 (K): H 7.937 7.937 7.510 0.427 RESID 12 (Q): N 114.749 114.749 119.625 -4.876 RESID 12 (Q): HA 4.147 4.147 4.099 0.048 RESID 12 (Q): CA 57.373 57.373 58.916 -1.542 RESID 12 (Q): CB 28.511 28.511 28.747 -0.236 RESID 12 (Q): H 7.562 7.562 8.042 -0.480 RESID 13 (L): N 121.751 121.751 118.204 3.547 RESID 13 (L): HA 3.880 3.880 4.257 -0.377 RESID 13 (L): CA 57.080 57.080 56.326 0.754 RESID 13 (L): CB 42.413 42.413 40.571 1.842 RESID 13 (L): H 8.725 8.725 8.061 0.664 RESID 14 (A): N 116.323 116.323 120.466 -4.143 RESID 14 (A): HA 4.070 4.070 4.209 -0.139 RESID 14 (A): CA 53.706 53.706 54.031 -0.325 RESID 14 (A): CB 18.020 18.020 18.834 -0.814 RESID 14 (A): H 7.574 7.574 7.569 0.005 RESID 15 (T): N 104.034 104.034 109.754 -5.720 RESID 15 (T): HA 4.431 4.431 4.380 0.052 RESID 15 (T): CA 62.381 62.381 61.673 0.708 RESID 15 (T): CB 70.327 70.327 69.480 0.847 RESID 15 (T): H 7.326 7.326 7.420 -0.094 RESID 16 (V): N 112.438 112.438 123.012 -10.574 RESID 16 (V): HA 4.922 4.922 3.917 1.005 RESID 16 (V): CA 59.661 59.661 62.776 -3.115 RESID 16 (V): CB 32.989 32.989 32.815 0.174 RESID 16 (V): H 7.164 7.164 7.298 -0.134 RESID 17 (K): N 120.729 120.729 128.384 -7.655 RESID 17 (K): HA 4.230 4.230 4.385 -0.154 RESID 17 (K): CA 55.486 55.486 57.606 -2.120 RESID 17 (K): CB 32.079 32.079 30.430 1.649 RESID 17 (K): H 8.907 8.907 8.774 0.133 RESID 18 (P): HA 4.130 4.130 4.496 -0.366 RESID 18 (P): CA 65.813 65.813 63.046 2.767 RESID 18 (P): CB 31.864 31.864 31.927 -0.063 RESID 19 (E): N 117.608 117.608 118.001 -0.393 RESID 19 (E): HA 4.011 4.011 4.449 -0.438 RESID 19 (E): CA 61.031 61.031 56.331 4.700 RESID 19 (E): CB 29.117 29.117 29.000 0.117 RESID 19 (E): H 9.714 9.714 8.707 1.007 RESID 20 (L): N 117.938 117.938 118.894 -0.956 RESID 20 (L): HA 4.258 4.258 4.025 0.233 RESID 20 (L): CA 56.261 56.261 57.958 -1.697 RESID 20 (L): CB 41.894 41.894 40.908 0.986 RESID 20 (L): H 7.188 7.188 7.844 -0.656 RESID 21 (Q): N 118.367 118.367 118.611 -0.244 RESID 21 (Q): HA 3.831 3.831 3.942 -0.111 RESID 21 (Q): CA 60.100 60.100 58.711 1.389 RESID 21 (Q): CB 27.745 27.745 27.399 0.346 RESID 21 (Q): H 7.805 7.805 8.591 -0.786 RESID 22 (K): N 116.715 116.715 119.896 -3.181 RESID 22 (K): HA 3.962 3.962 3.973 -0.011 RESID 22 (K): CA 59.816 59.816 59.483 0.333 RESID 22 (K): CB 32.520 32.520 32.027 0.493 RESID 22 (K): H 8.143 8.143 7.835 0.308 RESID 23 (V): N 118.397 118.397 119.480 -1.083 RESID 23 (V): HA 3.591 3.591 3.621 -0.030 RESID 23 (V): CA 66.313 66.313 65.960 0.353 RESID 23 (V): CB 31.529 31.529 31.219 0.310 RESID 23 (V): H 7.715 7.715 7.609 0.106 RESID 24 (A): N 121.929 121.929 122.029 -0.100 RESID 24 (A): HA 4.024 4.024 3.767 0.257 RESID 24 (A): CA 55.444 55.444 55.451 -0.007 RESID 24 (A): CB 18.086 18.086 18.408 -0.322 RESID 24 (A): H 8.307 8.307 7.518 0.789 RESID 25 (R): N 114.491 114.491 119.272 -4.781 RESID 25 (R): HA 4.114 4.114 4.222 -0.108 RESID 25 (R): CA 60.717 60.717 59.821 0.896 RESID 25 (R): CB 29.257 29.257 30.432 -1.175 RESID 25 (R): H 8.224 8.224 8.464 -0.240 RESID 26 (R): N 119.944 119.944 119.060 0.884 RESID 26 (R): HA 4.223 4.223 3.979 0.244 RESID 26 (R): CA 57.097 57.097 59.100 -2.003 RESID 26 (R): CB 28.888 28.888 30.019 -1.131 RESID 26 (R): H 7.703 7.703 8.070 -0.367 RESID 27 (A): N 122.041 122.041 122.543 -0.502 RESID 27 (A): HA 3.611 3.611 3.888 -0.277 RESID 27 (A): CA 55.249 55.249 54.917 0.332 RESID 27 (A): CB 15.829 15.829 17.723 -1.894 RESID 27 (A): H 8.754 8.754 8.265 0.489 RESID 28 (L): N 117.421 117.421 118.272 -0.851 RESID 28 (L): HA 4.053 4.053 3.971 0.082 RESID 28 (L): CA 57.757 57.757 58.657 -0.900 RESID 28 (L): CB 40.351 40.351 41.876 -1.525 RESID 28 (L): H 7.657 7.657 7.957 -0.300 RESID 29 (E): N 114.911 114.911 117.355 -2.444 RESID 29 (E): HA 4.023 4.023 4.098 -0.075 RESID 29 (E): CA 58.489 58.489 58.026 0.463 RESID 29 (E): CB 29.540 29.540 30.094 -0.554 RESID 29 (E): H 7.039 7.039 7.493 -0.454 RESID 30 (L): N 117.166 117.166 119.078 -1.912 RESID 30 (L): HA 4.281 4.281 4.003 0.278 RESID 30 (L): CA 55.266 55.266 56.680 -1.414 RESID 30 (L): CB 44.403 44.403 42.380 2.023 RESID 30 (L): H 7.353 7.353 8.093 -0.740 RESID 31 (S): N 116.260 116.260 114.387 1.873 RESID 31 (S): HA 4.557 4.557 4.176 0.381 RESID 31 (S): CA 55.723 55.723 57.109 -1.386 RESID 31 (S): CB 65.560 65.560 64.204 1.356 RESID 31 (S): H 7.742 7.742 7.880 -0.138 RESID 32 (P): HA 4.609 4.609 4.168 0.441 RESID 32 (P): CA 63.483 63.483 64.090 -0.606 RESID 32 (P): CB 31.236 31.236 31.514 -0.278 RESID 33 (Y): N 114.714 114.714 118.872 -4.158 RESID 33 (Y): HA 4.710 4.710 4.641 0.069 RESID 33 (Y): CA 56.742 56.742 55.147 1.595 RESID 33 (Y): CB 41.506 41.506 38.740 2.766 RESID 33 (Y): H 7.727 7.727 7.086 0.641 RESID 34 (D): N 125.197 125.197 120.531 4.666 RESID 34 (D): HA 3.524 3.524 4.459 -0.935 RESID 34 (D): CA 52.353 52.353 54.633 -2.280 RESID 34 (D): CB 37.720 37.720 41.626 -3.906 RESID 34 (D): H 8.630 8.630 8.829 -0.199 RESID 35 (F): N 115.803 115.803 112.953 2.850 RESID 35 (F): HA 5.131 5.131 5.487 -0.356 RESID 35 (F): CA 55.839 55.839 56.109 -0.270 RESID 35 (F): CB 40.751 40.751 42.775 -2.024 RESID 35 (F): H 7.250 7.250 7.845 -0.595 RESID 36 (T): N 113.338 113.338 117.672 -4.334 RESID 36 (T): HA 4.769 4.769 4.563 0.206 RESID 36 (T): CA 58.833 58.833 59.937 -1.104 RESID 36 (T): CB 71.387 71.387 69.778 1.609 RESID 36 (T): H 9.026 9.026 8.862 0.164 RESID 37 (I): N 124.219 124.219 129.613 -5.394 RESID 37 (I): HA 4.676 4.676 4.243 0.433 RESID 37 (I): CA 58.395 58.395 62.689 -4.294 RESID 37 (I): CB 34.649 34.649 37.494 -2.845 RESID 37 (I): H 8.476 8.476 9.240 -0.764 RESID 38 (V): N 124.271 124.271 126.670 -2.399 RESID 38 (V): HA 3.981 3.981 4.269 -0.288 RESID 38 (V): CA 63.144 63.144 63.537 -0.393 RESID 38 (V): CB 32.658 32.658 32.992 -0.334 RESID 38 (V): H 8.640 8.640 8.657 -0.017 RESID 39 (Q): N 115.210 115.210 116.703 -1.493 RESID 39 (Q): HA 4.378 4.378 5.021 -0.643 RESID 39 (Q): CA 56.197 56.197 55.151 1.046 RESID 39 (Q): CB 33.463 33.463 31.962 1.501 RESID 39 (Q): H 7.305 7.305 7.776 -0.471 RESID 40 (G): N 116.022 116.022 110.377 5.645 RESID 40 (G): CA 45.347 45.347 45.616 -0.269 RESID 40 (G): H 8.851 8.851 8.458 0.393 RESID 41 (I): N 132.358 132.358 120.465 11.893 RESID 41 (I): HA 4.715 4.715 4.557 0.158 RESID 41 (I): CA 61.575 61.575 59.074 2.501 RESID 41 (I): CB 38.774 38.774 41.457 -2.683 RESID 41 (I): H 8.776 8.776 8.080 0.696 RESID 42 (R): N 123.358 123.358 125.329 -1.971 RESID 42 (R): HA 4.725 4.725 4.569 0.156 RESID 42 (R): CA 54.576 54.576 55.664 -1.088 RESID 42 (R): CB 33.425 33.425 31.591 1.833 RESID 42 (R): H 7.154 7.154 8.499 -1.345 RESID 43 (T): N 115.494 115.494 115.880 -0.386 RESID 43 (T): HA 4.539 4.539 4.660 -0.121 RESID 43 (T): CA 61.022 61.022 60.680 0.342 RESID 43 (T): CB 70.577 70.577 70.024 0.553 RESID 43 (T): H 8.519 8.519 8.177 0.342 RESID 44 (V): N 121.526 121.526 120.181 1.345 RESID 44 (V): HA 3.956 3.956 4.060 -0.104 RESID 44 (V): CA 63.977 63.977 62.984 0.993 RESID 44 (V): CB 32.313 32.313 31.143 1.170 RESID 44 (V): H 8.516 8.516 8.221 0.295 RESID 45 (A): N 125.457 125.457 121.674 3.783 RESID 45 (A): HA 4.260 4.260 4.434 -0.174 RESID 45 (A): CA 53.278 53.278 53.016 0.262 RESID 45 (A): CB 18.641 18.641 19.721 -1.080 RESID 45 (A): H 8.311 8.311 7.841 0.470 RESID 46 (Q): N 118.271 118.271 119.487 -1.216 RESID 46 (Q): HA 4.232 4.232 4.192 0.040 RESID 46 (Q): CA 56.717 56.717 58.269 -1.552 RESID 46 (Q): CB 28.901 28.901 28.194 0.707 RESID 46 (Q): H 8.109 8.109 8.345 -0.236 RESID 47 (S): N 116.127 116.127 114.456 1.671 RESID 47 (S): HA 4.361 4.361 4.158 0.203 RESID 47 (S): CA 59.082 59.082 60.076 -0.994 RESID 47 (S): CB 64.009 64.009 62.916 1.093 RESID 47 (S): H 8.199 8.199 8.136 0.063 RESID 48 (A): N 124.628 124.628 121.767 2.861 RESID 48 (A): HA 4.253 4.253 4.378 -0.125 RESID 48 (A): CA 53.325 53.325 53.742 -0.417 RESID 48 (A): CB 18.552 18.552 19.083 -0.531 RESID 48 (A): H 8.315 8.315 7.906 0.409 RESID 49 (Q): N 119.160 119.160 118.393 0.767 RESID 49 (Q): HA 4.232 4.232 4.249 -0.017 RESID 49 (Q): CA 56.850 56.850 56.637 0.213 RESID 49 (Q): CB 28.992 28.992 28.549 0.443 RESID 49 (Q): H 8.153 8.153 7.724 0.429 RESID 50 (N): N 119.112 119.112 119.772 -0.660 RESID 50 (N): HA 4.660 4.660 4.477 0.183 RESID 50 (N): CA 53.572 53.572 56.348 -2.776 RESID 50 (N): CB 38.376 38.376 38.604 -0.228 RESID 50 (N): H 8.205 8.205 8.218 -0.013 RESID 51 (I): N 120.639 120.639 117.316 3.323 RESID 51 (I): HA 4.095 4.095 4.216 -0.121 RESID 51 (I): CA 61.954 61.954 62.110 -0.156 RESID 51 (I): CB 38.414 38.414 35.865 2.549 RESID 51 (I): H 7.939 7.939 7.416 0.523 RESID 52 (A): N 126.459 126.459 124.275 2.184 RESID 52 (A): HA 4.246 4.246 3.939 0.307 RESID 52 (A): CA 53.189 53.189 54.980 -1.791 RESID 52 (A): CB 18.453 18.453 18.179 0.274 RESID 52 (A): H 8.251 8.251 8.350 -0.099 RESID 53 (N): N 116.801 116.801 116.424 0.377 RESID 53 (N): HA 4.648 4.648 4.533 0.115 RESID 53 (N): CA 53.425 53.425 54.522 -1.097 RESID 53 (N): CB 38.600 38.600 38.837 -0.238 RESID 53 (N): H 8.230 8.230 7.724 0.506 RESID 54 (G): N 108.549 108.549 105.937 2.612 RESID 54 (G): CA 45.746 45.746 44.959 0.787 RESID 54 (G): H 8.191 8.191 7.848 0.343 RESID 55 (T): N 112.528 112.528 114.607 -2.079 RESID 55 (T): HA 4.282 4.282 4.655 -0.373 RESID 55 (T): CA 62.118 62.118 61.062 1.056 RESID 55 (T): CB 69.796 69.796 69.481 0.315 RESID 55 (T): H 8.003 8.003 7.756 0.247 RESID 56 (S): N 116.986 116.986 121.930 -4.944 RESID 56 (S): HA 4.362 4.362 4.435 -0.073 RESID 56 (S): CA 58.454 58.454 59.183 -0.729 RESID 56 (S): CB 63.762 63.762 63.377 0.385 RESID 56 (S): H 8.043 8.043 8.499 -0.456 RESID 57 (F): N 121.981 121.981 122.538 -0.557 RESID 57 (F): HA 4.579 4.579 4.260 0.319 RESID 57 (F): CA 57.929 57.929 60.895 -2.966 RESID 57 (F): CB 39.068 39.068 39.188 -0.120 RESID 57 (F): H 8.120 8.120 8.358 -0.238 RESID 58 (L): N 121.621 121.621 118.302 3.319 RESID 58 (L): HA 4.174 4.174 4.513 -0.339 RESID 58 (L): CA 55.350 55.350 54.107 1.243 RESID 58 (L): CB 42.340 42.340 41.000 1.340 RESID 58 (L): H 7.806 7.806 7.814 -0.008 RESID 59 (K): N 120.388 120.388 122.697 -2.309 RESID 59 (K): HA 4.230 4.230 4.047 0.183 RESID 59 (K): CA 55.823 55.823 57.573 -1.750 RESID 59 (K): CB 32.616 32.616 31.668 0.948 RESID 59 (K): H 8.068 8.068 7.687 0.381 RESID 60 (D): N 121.094 121.094 125.245 -4.151 RESID 60 (D): HA 4.828 4.828 4.878 -0.050 RESID 60 (D): CA 53.698 53.698 53.480 0.218 RESID 60 (D): CB 41.652 41.652 42.833 -1.181 RESID 60 (D): H 7.959 7.959 8.219 -0.260 RESID 61 (P): HA 4.388 4.388 4.539 -0.151 RESID 61 (P): CA 63.263 63.263 63.439 -0.176 RESID 61 (P): CB 31.697 31.697 29.533 2.164 RESID 62 (S): N 115.353 115.353 114.750 0.603 RESID 62 (S): HA 4.365 4.365 4.604 -0.239 RESID 62 (S): CA 59.258 59.258 57.331 1.927 RESID 62 (S): CB 63.634 63.634 63.574 0.060 RESID 62 (S): H 8.420 8.420 8.338 0.082 RESID 63 (K): N 122.360 122.360 120.451 1.909 RESID 63 (K): HA 4.266 4.266 4.216 0.050 RESID 63 (K): CA 56.628 56.628 57.737 -1.109 RESID 63 (K): CB 29.327 29.327 32.282 -2.955 RESID 63 (K): H 8.405 8.405 8.581 -0.176 RESID 65 (K): N 125.418 125.418 120.042 5.376 RESID 65 (K): HA 4.146 4.146 4.678 -0.532 RESID 65 (K): CA 63.350 63.350 55.623 7.727 RESID 65 (K): CB 31.891 31.891 33.010 -1.119 RESID 65 (K): H 8.369 8.369 8.838 -0.469 RESID 66 (H): N 121.236 121.236 119.815 1.421 RESID 66 (H): HA 4.545 4.545 4.397 0.148 RESID 66 (H): CA 59.256 59.256 59.521 -0.265 RESID 66 (H): CB 28.619 28.619 29.714 -1.095 RESID 66 (H): H 8.758 8.758 8.598 0.160 RESID 67 (I): N 120.137 120.137 118.880 1.257 RESID 67 (I): HA 4.372 4.372 3.972 0.400 RESID 67 (I): CA 63.961 63.961 63.966 -0.005 RESID 67 (I): CB 37.935 37.935 36.522 1.413 RESID 67 (I): H 7.849 7.849 8.429 -0.580 RESID 68 (T): N 104.067 104.067 109.678 -5.611 RESID 68 (T): HA 4.397 4.397 4.448 -0.051 RESID 68 (T): CA 61.343 61.343 61.342 0.001 RESID 68 (T): CB 68.473 68.473 69.267 -0.794 RESID 68 (T): H 7.168 7.168 7.688 -0.520 RESID 69 (G): N 107.308 107.308 110.800 -3.492 RESID 69 (G): CA 46.665 46.665 46.455 0.210 RESID 69 (G): H 7.169 7.169 7.672 -0.503 RESID 70 (D): N 114.629 114.629 119.642 -5.013 RESID 70 (D): HA 4.734 4.734 4.761 -0.027 RESID 70 (D): CA 54.627 54.627 54.246 0.381 RESID 70 (D): CB 44.451 44.451 41.047 3.404 RESID 70 (D): H 7.644 7.644 7.855 -0.211 RESID 71 (A): N 118.917 118.917 118.342 0.575 RESID 71 (A): HA 5.062 5.062 4.998 0.064 RESID 71 (A): CA 51.498 51.498 51.331 0.168 RESID 71 (A): CB 21.994 21.994 21.701 0.293 RESID 71 (A): H 7.529 7.529 7.376 0.153 RESID 72 (I): N 110.818 110.818 113.332 -2.514 RESID 72 (I): HA 5.249 5.249 4.450 0.799 RESID 72 (I): CA 58.821 58.821 60.379 -1.558 RESID 72 (I): CB 43.709 43.709 42.120 1.589 RESID 72 (I): H 8.449 8.449 8.669 -0.220 RESID 73 (D): N 117.790 117.790 121.444 -3.654 RESID 73 (D): HA 6.094 6.094 5.657 0.437 RESID 73 (D): CA 52.090 52.090 52.929 -0.839 RESID 73 (D): CB 42.655 42.655 45.287 -2.632 RESID 73 (D): H 8.442 8.442 8.810 -0.368 RESID 74 (F): N 122.479 122.479 120.936 1.543 RESID 74 (F): HA 6.173 6.173 5.281 0.892 RESID 74 (F): CA 54.775 54.775 56.078 -1.303 RESID 74 (F): CB 44.115 44.115 42.469 1.645 RESID 74 (F): H 9.463 9.463 8.390 1.073 RESID 75 (A): N 118.862 118.862 121.644 -2.782 RESID 75 (A): HA 4.453 4.453 4.433 0.020 RESID 75 (A): CA 50.134 50.134 48.823 1.311 RESID 75 (A): CB 21.020 21.020 21.375 -0.355 RESID 75 (A): H 8.575 8.575 8.913 -0.338 RESID 76 (P): HA 4.466 4.466 4.610 -0.144 RESID 76 (P): CA 62.353 62.353 62.868 -0.515 RESID 76 (P): CB 32.135 32.135 31.238 0.897 RESID 77 (Y): N 126.211 126.211 126.164 0.047 RESID 77 (Y): HA 4.835 4.835 4.556 0.279 RESID 77 (Y): CA 56.830 56.830 58.482 -1.652 RESID 77 (Y): CB 40.384 40.384 40.702 -0.318 RESID 77 (Y): H 8.357 8.357 8.572 -0.215 RESID 78 (I): N 124.613 124.613 123.560 1.053 RESID 78 (I): HA 4.210 4.210 4.378 -0.168 RESID 78 (I): CA 59.941 59.941 60.564 -0.623 RESID 78 (I): CB 40.652 40.652 41.717 -1.065 RESID 78 (I): H 8.334 8.334 8.662 -0.328 RESID 79 (N): N 126.361 126.361 124.620 1.741 RESID 79 (N): HA 4.339 4.339 4.424 -0.085 RESID 79 (N): CA 53.937 53.937 53.946 -0.009 RESID 79 (N): CB 36.887 36.887 37.703 -0.816 RESID 79 (N): H 9.444 9.444 9.129 0.315 RESID 80 (G): N 102.068 102.068 101.229 0.839 RESID 80 (G): CA 45.663 45.663 45.802 -0.139 RESID 80 (G): H 8.240 8.240 8.927 -0.687 RESID 81 (K): N 117.260 117.260 116.374 0.886 RESID 81 (K): HA 4.534 4.534 4.357 0.177 RESID 81 (K): CA 54.226 54.226 53.731 0.495 RESID 81 (K): CB 35.655 35.655 35.141 0.514 RESID 81 (K): H 7.046 7.046 7.458 -0.412 RESID 82 (I): N 122.347 122.347 120.635 1.712 RESID 82 (I): HA 4.091 4.091 3.427 0.664 RESID 82 (I): CA 62.621 62.621 62.126 0.495 RESID 82 (I): CB 37.833 37.833 37.820 0.013 RESID 82 (I): H 8.418 8.418 8.297 0.121 RESID 83 (D): N 128.498 128.498 127.198 1.300 RESID 83 (D): HA 4.808 4.808 4.814 -0.006 RESID 83 (D): CA 51.619 51.619 53.055 -1.436 RESID 83 (D): CB 41.079 41.079 40.012 1.067 RESID 83 (D): H 8.028 8.028 8.371 -0.343 RESID 84 (W): N 121.807 121.807 122.798 -0.991 RESID 84 (W): HA 4.574 4.574 4.661 -0.087 RESID 84 (W): CA 58.456 58.456 58.792 -0.336 RESID 84 (W): CB 30.177 30.177 30.005 0.172 RESID 84 (W): H 8.081 8.081 7.922 0.159 RESID 85 (N): N 113.227 113.227 115.826 -2.599 RESID 85 (N): HA 4.975 4.975 4.911 0.064 RESID 85 (N): CA 53.430 53.430 52.951 0.479 RESID 85 (N): CB 40.162 40.162 39.389 0.773 RESID 85 (N): H 8.386 8.386 8.167 0.219 RESID 86 (D): N 118.821 118.821 121.540 -2.719 RESID 86 (D): HA 4.813 4.813 4.925 -0.112 RESID 86 (D): CA 52.255 52.255 53.279 -1.024 RESID 86 (D): CB 37.613 37.613 40.733 -3.120 RESID 86 (D): H 7.405 7.405 7.733 -0.328 RESID 87 (L): N 127.177 127.177 121.039 6.138 RESID 87 (L): HA 4.055 4.055 4.262 -0.207 RESID 87 (L): CA 58.321 58.321 56.745 1.576 RESID 87 (L): CB 40.887 40.887 41.580 -0.693 RESID 87 (L): H 8.274 8.274 8.251 0.023 RESID 88 (E): N 114.132 114.132 121.287 -7.155 RESID 88 (E): HA 3.938 3.938 4.040 -0.102 RESID 88 (E): CA 59.437 59.437 59.510 -0.073 RESID 88 (E): CB 27.987 27.987 29.093 -1.105 RESID 88 (E): H 8.257 8.257 8.539 -0.282 RESID 89 (A): N 122.075 122.075 122.107 -0.032 RESID 89 (A): HA 3.799 3.799 4.332 -0.533 RESID 89 (A): CA 54.703 54.703 54.512 0.191 RESID 89 (A): CB 17.635 17.635 17.761 -0.126 RESID 89 (A): H 7.418 7.418 8.196 -0.778 RESID 90 (F): N 116.551 116.551 118.435 -1.884 RESID 90 (F): HA 4.025 4.025 4.300 -0.275 RESID 90 (F): CA 64.150 64.150 61.414 2.736 RESID 90 (F): CB 38.965 38.965 39.238 -0.273 RESID 90 (F): H 7.777 7.777 7.660 0.117 RESID 91 (W): N 119.390 119.390 122.666 -3.276 RESID 91 (W): HA 4.578 4.578 4.440 0.138 RESID 91 (W): CA 59.217 59.217 60.009 -0.792 RESID 91 (W): CB 29.802 29.802 29.105 0.697 RESID 91 (W): H 7.821 7.821 8.558 -0.737 RESID 92 (A): N 121.275 121.275 121.291 -0.016 RESID 92 (A): HA 4.124 4.124 3.627 0.497 RESID 92 (A): CA 55.229 55.229 54.852 0.377 RESID 92 (A): CB 18.870 18.870 17.951 0.919 RESID 92 (A): H 8.242 8.242 7.868 0.374 RESID 93 (V): N 120.454 120.454 118.808 1.646 RESID 93 (V): HA 3.600 3.600 3.683 -0.083 RESID 93 (V): CA 66.424 66.424 66.242 0.182 RESID 93 (V): CB 30.676 30.676 31.658 -0.982 RESID 93 (V): H 8.259 8.259 7.913 0.346 RESID 94 (K): N 122.098 122.098 120.056 2.042 RESID 94 (K): HA 3.690 3.690 3.739 -0.049 RESID 94 (K): CA 60.959 60.959 59.411 1.548 RESID 94 (K): CB 31.484 31.484 32.045 -0.561 RESID 94 (K): H 8.382 8.382 8.015 0.367 RESID 95 (K): N 118.030 118.030 118.332 -0.302 RESID 95 (K): HA 3.958 3.958 4.092 -0.134 RESID 95 (K): CA 59.212 59.212 58.907 0.305 RESID 95 (K): CB 31.219 31.219 32.299 -1.080 RESID 95 (K): H 7.957 7.957 8.066 -0.109 RESID 96 (A): N 124.359 124.359 121.912 2.447 RESID 96 (A): HA 4.229 4.229 4.288 -0.059 RESID 96 (A): CA 55.422 55.422 54.637 0.785 RESID 96 (A): CB 17.148 17.148 18.347 -1.199 RESID 96 (A): H 7.668 7.668 7.657 0.011 RESID 97 (F): N 117.446 117.446 119.081 -1.635 RESID 97 (F): HA 3.883 3.883 4.175 -0.292 RESID 97 (F): CA 63.187 63.187 62.371 0.816 RESID 97 (F): CB 40.401 40.401 39.337 1.064 RESID 97 (F): H 8.369 8.369 7.802 0.567 RESID 98 (E): N 119.148 119.148 118.444 0.704 RESID 98 (E): HA 4.140 4.140 3.908 0.232 RESID 98 (E): CA 59.610 59.610 59.333 0.277 RESID 98 (E): CB 29.444 29.444 29.101 0.343 RESID 98 (E): H 8.821 8.821 8.250 0.571 RESID 99 (Q): N 120.727 120.727 117.575 3.152 RESID 99 (Q): HA 4.061 4.061 4.156 -0.095 RESID 99 (Q): CA 59.130 59.130 57.908 1.222 RESID 99 (Q): CB 27.524 27.524 28.432 -0.908 RESID 99 (Q): H 8.436 8.436 7.683 0.753 RESID 100 (A): N 122.603 122.603 123.250 -0.647 RESID 100 (A): HA 3.886 3.886 3.958 -0.072 RESID 100 (A): CA 55.399 55.399 54.925 0.474 RESID 100 (A): CB 19.472 19.472 17.924 1.548 RESID 100 (A): H 8.433 8.433 8.100 0.333 RESID 101 (G): N 104.253 104.253 104.558 -0.305 RESID 101 (G): CA 47.843 47.843 46.461 1.382 RESID 101 (G): H 9.035 9.035 8.288 0.747 RESID 102 (K): N 121.912 121.912 121.353 0.559 RESID 102 (K): HA 4.116 4.116 4.165 -0.049 RESID 102 (K): CA 59.314 59.314 58.653 0.661 RESID 102 (K): CB 32.179 32.179 32.336 -0.157 RESID 102 (K): H 7.928 7.928 7.642 0.286 RESID 103 (E): N 119.382 119.382 118.702 0.680 RESID 103 (E): HA 3.989 3.989 4.196 -0.207 RESID 103 (E): CA 59.093 59.093 58.466 0.627 RESID 103 (E): CB 30.127 30.127 29.555 0.572 RESID 103 (E): H 8.406 8.406 7.921 0.485 RESID 104 (L): N 115.551 115.551 119.028 -3.477 RESID 104 (L): HA 4.360 4.360 4.283 0.077 RESID 104 (L): CA 55.185 55.185 55.860 -0.675 RESID 104 (L): CB 43.105 43.105 42.305 0.800 RESID 104 (L): H 7.999 7.999 8.351 -0.352 RESID 105 (G): N 110.561 110.561 106.024 4.537 RESID 105 (G): CA 46.480 46.480 45.660 0.820 RESID 105 (G): H 7.898 7.898 7.590 0.308 RESID 106 (I): N 121.745 121.745 121.686 0.059 RESID 106 (I): HA 4.227 4.227 3.979 0.248 RESID 106 (I): CA 59.717 59.717 61.401 -1.685 RESID 106 (I): CB 41.096 41.096 38.738 2.358 RESID 106 (I): H 8.428 8.428 7.768 0.660 RESID 107 (K): N 127.736 127.736 126.439 1.297 RESID 107 (K): HA 4.275 4.275 4.129 0.146 RESID 107 (K): CA 57.224 57.224 57.712 -0.488 RESID 107 (K): CB 32.752 32.752 32.778 -0.026 RESID 107 (K): H 8.489 8.489 8.459 0.030 RESID 108 (L): N 122.881 122.881 121.671 1.210 RESID 108 (L): HA 5.235 5.235 4.683 0.552 RESID 108 (L): CA 53.287 53.287 54.751 -1.464 RESID 108 (L): CB 47.016 47.016 44.353 2.663 RESID 108 (L): H 8.049 8.049 8.059 -0.010 RESID 109 (R): N 120.726 120.726 123.466 -2.740 RESID 109 (R): HA 4.438 4.438 4.168 0.270 RESID 109 (R): CA 55.193 55.193 55.548 -0.355 RESID 109 (R): CB 33.519 33.519 34.714 -1.195 RESID 109 (R): H 8.736 8.736 8.206 0.530 RESID 110 (F): N 121.516 121.516 120.747 0.769 RESID 110 (F): HA 5.303 5.303 5.031 0.272 RESID 110 (F): CA 56.644 56.644 55.876 0.768 RESID 110 (F): CB 40.602 40.602 40.028 0.574 RESID 110 (F): H 8.707 8.707 8.029 0.678 RESID 111 (G): N 108.992 108.992 108.273 0.719 RESID 111 (G): CA 45.604 45.604 45.498 0.105 RESID 111 (G): H 7.819 7.819 8.938 -1.119 RESID 112 (A): N 111.448 111.448 126.006 -14.558 RESID 112 (A): HA 3.858 3.858 4.663 -0.805 RESID 112 (A): CA 52.083 52.083 52.432 -0.349 RESID 112 (A): CB 18.655 18.655 19.748 -1.093 RESID 112 (A): H 7.945 7.945 8.441 -0.496 RESID 113 (D): N 106.770 106.770 120.370 -13.600 RESID 113 (D): HA 5.157 5.157 4.340 0.817 RESID 113 (D): CA 52.285 52.285 56.901 -4.616 RESID 113 (D): CB 41.465 41.465 40.475 0.990 RESID 113 (D): H 7.000 7.000 8.424 -1.424 RESID 114 (W): N 119.829 119.829 118.597 1.232 RESID 114 (W): HA 4.184 4.184 4.522 -0.338 RESID 114 (W): CA 61.455 61.455 60.139 1.315 RESID 114 (W): CB 26.427 26.427 29.361 -2.934 RESID 114 (W): H 7.589 7.589 8.702 -1.113 RESID 115 (N): N 117.900 117.900 118.212 -0.312 RESID 115 (N): HA 4.548 4.548 4.489 0.059 RESID 115 (N): CA 55.955 55.955 55.966 -0.011 RESID 115 (N): CB 36.818 36.818 37.515 -0.697 RESID 115 (N): H 9.503 9.503 8.713 0.790 RESID 116 (A): N 123.758 123.758 122.533 1.225 RESID 116 (A): HA 4.181 4.181 4.191 -0.010 RESID 116 (A): CA 53.111 53.111 54.202 -1.091 RESID 116 (A): CB 16.596 16.596 18.340 -1.744 RESID 116 (A): H 8.079 8.079 7.568 0.511 RESID 117 (S): N 116.009 116.009 111.710 4.299 RESID 117 (S): HA 4.417 4.417 4.456 -0.039 RESID 117 (S): CA 59.433 59.433 59.033 0.400 RESID 117 (S): CB 65.026 65.026 63.755 1.271 RESID 117 (S): H 9.460 9.460 7.911 1.549 RESID 118 (G): N 115.031 115.031 109.968 5.063 RESID 118 (G): CA 45.197 45.197 44.861 0.336 RESID 118 (G): H 10.733 10.733 8.104 2.629 RESID 119 (D): N 116.435 116.435 120.647 -4.212 RESID 119 (D): HA 4.590 4.590 4.610 -0.020 RESID 119 (D): CA 53.181 53.181 54.223 -1.042 RESID 119 (D): CB 43.864 43.864 41.611 2.253 RESID 119 (D): H 7.770 7.770 8.315 -0.545 RESID 120 (Y): N 120.253 120.253 122.921 -2.668 RESID 120 (Y): HA 6.088 6.088 4.459 1.629 RESID 120 (Y): CA 56.003 56.003 58.105 -2.102 RESID 120 (Y): CB 40.371 40.371 40.170 0.201 RESID 120 (Y): H 6.801 6.801 8.384 -1.583 RESID 121 (H): HA 4.537 4.537 4.471 0.066 RESID 121 (H): CA 59.002 59.002 57.787 1.215 RESID 121 (H): CB 27.950 27.950 30.058 -2.108 RESID 122 (D): N 111.622 111.622 117.093 -5.471 RESID 122 (D): HA 4.815 4.815 4.569 0.246 RESID 122 (D): CA 51.612 51.612 55.239 -3.627 RESID 122 (D): CB 36.980 36.980 40.920 -3.940 RESID 122 (D): H 8.154 8.154 8.054 0.100 RESID 124 (I): N 119.763 119.763 115.440 4.323 RESID 124 (I): HA 3.843 3.843 3.801 0.042 RESID 124 (I): CA 64.714 64.714 61.699 3.015 RESID 124 (I): CB 36.859 36.859 37.362 -0.503 RESID 124 (I): H 7.639 7.639 8.007 -0.368 RESID 125 (K): N 121.010 121.010 118.896 2.114 RESID 125 (K): HA 4.109 4.109 4.083 0.026 RESID 125 (K): CA 59.241 59.241 58.468 0.773 RESID 125 (K): CB 31.985 31.985 31.911 0.074 RESID 125 (K): H 7.739 7.739 8.121 -0.382 RESID 126 (R): N 115.276 115.276 116.936 -1.660 RESID 126 (R): HA 4.338 4.338 4.302 0.036 RESID 126 (R): CA 57.189 57.189 55.688 1.501 RESID 126 (R): CB 31.015 31.015 30.319 0.696 RESID 126 (R): H 7.904 7.904 7.684 0.220 RESID 127 (G): N 107.767 107.767 110.076 -2.309 RESID 127 (G): CA 45.822 45.822 45.838 -0.016 RESID 127 (G): H 7.912 7.912 7.976 -0.064 RESID 128 (T): N 107.570 107.570 111.972 -4.402 RESID 128 (T): HA 4.252 4.252 4.420 -0.168 RESID 128 (T): CA 60.620 60.620 59.405 1.215 RESID 128 (T): CB 69.224 69.224 69.981 -0.757 RESID 128 (T): H 8.121 8.121 7.064 1.057 RESID 129 (Y): N 123.143 123.143 121.390 1.753 RESID 129 (Y): HA 4.173 4.173 4.141 0.032 RESID 129 (Y): CA 61.448 61.448 59.424 2.024 RESID 129 (Y): CB 38.796 38.796 39.027 -0.231 RESID 129 (Y): H 7.209 7.209 8.484 -1.275 RESID 130 (D): N 117.930 117.930 120.282 -2.352 RESID 130 (D): HA 4.641 4.641 4.260 0.381 RESID 130 (D): CA 53.440 53.440 55.995 -2.555 RESID 130 (D): CB 43.221 43.221 40.431 2.790 RESID 130 (D): H 8.216 8.216 7.460 0.756 RESID 132 (G): N 107.481 107.481 109.326 -1.845 RESID 132 (G): CA 44.013 44.013 44.869 -0.856 RESID 132 (G): H 8.304 8.304 7.747 0.557 RESID 133 (H): N 117.609 117.609 122.599 -4.990 RESID 133 (H): HA 5.430 5.430 4.649 0.781 RESID 133 (H): CA 57.155 57.155 56.382 0.773 RESID 133 (H): CB 31.667 31.667 29.361 2.306 RESID 133 (H): H 6.942 6.942 7.910 -0.968 RESID 134 (V): N 133.201 133.201 122.758 10.443 RESID 134 (V): HA 4.254 4.254 4.587 -0.333 RESID 134 (V): CA 61.676 61.676 59.616 2.060 RESID 134 (V): CB 34.775 34.775 32.537 2.238 RESID 134 (V): H 9.127 9.127 8.085 1.042 RESID 135 (E): N 119.904 119.904 124.429 -4.525 RESID 135 (E): HA 5.458 5.458 4.976 0.482 RESID 135 (E): CA 52.126 52.126 54.111 -1.985 RESID 135 (E): CB 34.550 34.550 33.501 1.049 RESID 135 (E): H 8.501 8.501 7.975 0.526 RESID 136 (L): N 119.357 119.357 121.425 -2.068 RESID 136 (L): HA 4.432 4.432 4.568 -0.136 RESID 136 (L): CA 54.772 54.772 54.518 0.254 RESID 136 (L): CB 42.524 42.524 41.720 0.804 RESID 136 (L): H 8.280 8.280 8.486 -0.206 N HA C CA CB H RESID 4 (K): -3.300 0.427 ----- 0.581 1.257 1.007 RESID 5 (F): 4.185 0.444 ----- 1.124 1.016 0.820 RESID 6 (G): -3.669 ----- ----- -0.931 ----- 0.468 RESID 7 (K): -1.776 -0.047 ----- 0.078 0.125 0.026 RESID 8 (N): 3.161 0.003 ----- 1.471 -1.168 0.691 RESID 9 (S): -0.432 0.086 ----- 0.693 -0.313 0.108 RESID 10 (E): 0.859 0.067 ----- 0.184 -0.159 -0.130 RESID 11 (K): -0.100 -0.051 ----- 0.662 -0.315 0.427 RESID 12 (Q): -4.876 0.048 ----- -1.542 -0.236 -0.480 RESID 13 (L): 3.547 -0.377 ----- 0.754 1.842 0.664 RESID 14 (A): -4.143 -0.139 ----- -0.325 -0.814 0.005 RESID 15 (T): -5.720 0.052 ----- 0.708 0.847 -0.094 RESID 16 (V): -10.574 1.005 ----- -3.115 0.174 -0.134 RESID 17 (K): -7.655 -0.154 ----- -2.120 1.649 0.133 RESID 18 (P): ----- -0.366 ----- 2.767 -0.063 ----- RESID 19 (E): -0.393 -0.438 ----- 4.700 0.117 1.007 RESID 20 (L): -0.956 0.233 ----- -1.697 0.986 -0.656 RESID 21 (Q): -0.244 -0.111 ----- 1.389 0.346 -0.786 RESID 22 (K): -3.181 -0.011 ----- 0.333 0.493 0.308 RESID 23 (V): -1.083 -0.030 ----- 0.353 0.310 0.106 RESID 24 (A): -0.100 0.257 ----- -0.007 -0.322 0.789 RESID 25 (R): -4.781 -0.108 ----- 0.896 -1.175 -0.240 RESID 26 (R): 0.884 0.244 ----- -2.003 -1.131 -0.367 RESID 27 (A): -0.502 -0.277 ----- 0.332 -1.894 0.489 RESID 28 (L): -0.851 0.082 ----- -0.900 -1.525 -0.300 RESID 29 (E): -2.444 -0.075 ----- 0.463 -0.554 -0.454 RESID 30 (L): -1.912 0.278 ----- -1.414 2.023 -0.740 RESID 31 (S): 1.873 0.381 ----- -1.386 1.356 -0.138 RESID 32 (P): ----- 0.441 ----- -0.606 -0.278 ----- RESID 33 (Y): -4.158 0.069 ----- 1.595 2.766 0.641 RESID 34 (D): 4.666 -0.935 ----- -2.280 -3.906 -0.199 RESID 35 (F): 2.850 -0.356 ----- -0.270 -2.024 -0.595 RESID 36 (T): -4.334 0.206 ----- -1.104 1.609 0.164 RESID 37 (I): -5.394 0.433 ----- -4.294 -2.845 -0.764 RESID 38 (V): -2.399 -0.288 ----- -0.393 -0.334 -0.017 RESID 39 (Q): -1.493 -0.643 ----- 1.046 1.501 -0.471 RESID 40 (G): 5.645 ----- ----- -0.269 ----- 0.393 RESID 41 (I): 11.893 0.158 ----- 2.501 -2.683 0.696 RESID 42 (R): -1.971 0.156 ----- -1.088 1.833 -1.345 RESID 43 (T): -0.386 -0.121 ----- 0.342 0.553 0.342 RESID 44 (V): 1.345 -0.104 ----- 0.993 1.170 0.295 RESID 45 (A): 3.783 -0.174 ----- 0.262 -1.080 0.470 RESID 46 (Q): -1.216 0.040 ----- -1.552 0.707 -0.236 RESID 47 (S): 1.671 0.203 ----- -0.994 1.093 0.063 RESID 48 (A): 2.861 -0.125 ----- -0.417 -0.531 0.409 RESID 49 (Q): 0.767 -0.017 ----- 0.213 0.443 0.429 RESID 50 (N): -0.660 0.183 ----- -2.776 -0.228 -0.013 RESID 51 (I): 3.323 -0.121 ----- -0.156 2.549 0.523 RESID 52 (A): 2.184 0.307 ----- -1.791 0.274 -0.099 RESID 53 (N): 0.377 0.115 ----- -1.097 -0.238 0.506 RESID 54 (G): 2.612 ----- ----- 0.787 ----- 0.343 RESID 55 (T): -2.079 -0.373 ----- 1.056 0.315 0.247 RESID 56 (S): -4.944 -0.073 ----- -0.729 0.385 -0.456 RESID 57 (F): -0.557 0.319 ----- -2.966 -0.120 -0.238 RESID 58 (L): 3.319 -0.339 ----- 1.243 1.340 -0.008 RESID 59 (K): -2.309 0.183 ----- -1.750 0.948 0.381 RESID 60 (D): -4.151 -0.050 ----- 0.218 -1.181 -0.260 RESID 61 (P): ----- -0.151 ----- -0.176 2.164 ----- RESID 62 (S): 0.603 -0.239 ----- 1.927 0.060 0.082 RESID 63 (K): 1.909 0.050 ----- -1.109 -2.955 -0.176 RESID 65 (K): 5.376 -0.532 ----- 7.727 -1.119 -0.469 RESID 66 (H): 1.421 0.148 ----- -0.265 -1.095 0.160 RESID 67 (I): 1.257 0.400 ----- -0.005 1.413 -0.580 RESID 68 (T): -5.611 -0.051 ----- 0.001 -0.794 -0.520 RESID 69 (G): -3.492 ----- ----- 0.210 ----- -0.503 RESID 70 (D): -5.013 -0.027 ----- 0.381 3.404 -0.211 RESID 71 (A): 0.575 0.064 ----- 0.168 0.293 0.153 RESID 72 (I): -2.514 0.799 ----- -1.558 1.589 -0.220 RESID 73 (D): -3.654 0.437 ----- -0.839 -2.632 -0.368 RESID 74 (F): 1.543 0.892 ----- -1.303 1.645 1.073 RESID 75 (A): -2.782 0.020 ----- 1.311 -0.355 -0.338 RESID 76 (P): ----- -0.144 ----- -0.515 0.897 ----- RESID 77 (Y): 0.047 0.279 ----- -1.652 -0.318 -0.215 RESID 78 (I): 1.053 -0.168 ----- -0.623 -1.065 -0.328 RESID 79 (N): 1.741 -0.085 ----- -0.009 -0.816 0.315 RESID 80 (G): 0.839 ----- ----- -0.139 ----- -0.687 RESID 81 (K): 0.886 0.177 ----- 0.495 0.514 -0.412 RESID 82 (I): 1.712 0.664 ----- 0.495 0.013 0.121 RESID 83 (D): 1.300 -0.006 ----- -1.436 1.067 -0.343 RESID 84 (W): -0.991 -0.087 ----- -0.336 0.172 0.159 RESID 85 (N): -2.599 0.064 ----- 0.479 0.773 0.219 RESID 86 (D): -2.719 -0.112 ----- -1.024 -3.120 -0.328 RESID 87 (L): 6.138 -0.207 ----- 1.576 -0.693 0.023 RESID 88 (E): -7.155 -0.102 ----- -0.073 -1.105 -0.282 RESID 89 (A): -0.032 -0.533 ----- 0.191 -0.126 -0.778 RESID 90 (F): -1.884 -0.275 ----- 2.736 -0.273 0.117 RESID 91 (W): -3.276 0.138 ----- -0.792 0.697 -0.737 RESID 92 (A): -0.016 0.497 ----- 0.377 0.919 0.374 RESID 93 (V): 1.646 -0.083 ----- 0.182 -0.982 0.346 RESID 94 (K): 2.042 -0.049 ----- 1.548 -0.561 0.367 RESID 95 (K): -0.302 -0.134 ----- 0.305 -1.080 -0.109 RESID 96 (A): 2.447 -0.059 ----- 0.785 -1.199 0.011 RESID 97 (F): -1.635 -0.292 ----- 0.816 1.064 0.567 RESID 98 (E): 0.704 0.232 ----- 0.277 0.343 0.571 RESID 99 (Q): 3.152 -0.095 ----- 1.222 -0.908 0.753 RESID 100 (A): -0.647 -0.072 ----- 0.474 1.548 0.333 RESID 101 (G): -0.305 ----- ----- 1.382 ----- 0.747 RESID 102 (K): 0.559 -0.049 ----- 0.661 -0.157 0.286 RESID 103 (E): 0.680 -0.207 ----- 0.627 0.572 0.485 RESID 104 (L): -3.477 0.077 ----- -0.675 0.800 -0.352 RESID 105 (G): 4.537 ----- ----- 0.820 ----- 0.308 RESID 106 (I): 0.059 0.248 ----- -1.685 2.358 0.660 RESID 107 (K): 1.297 0.146 ----- -0.488 -0.026 0.030 RESID 108 (L): 1.210 0.552 ----- -1.464 2.663 -0.010 RESID 109 (R): -2.740 0.270 ----- -0.355 -1.195 0.530 RESID 110 (F): 0.769 0.272 ----- 0.768 0.574 0.678 RESID 111 (G): 0.719 ----- ----- 0.105 ----- -1.119 RESID 112 (A): -14.558 -0.805 ----- -0.349 -1.093 -0.496 RESID 113 (D): -13.600 0.817 ----- -4.616 0.990 -1.424 RESID 114 (W): 1.232 -0.338 ----- 1.315 -2.934 -1.113 RESID 115 (N): -0.312 0.059 ----- -0.011 -0.697 0.790 RESID 116 (A): 1.225 -0.010 ----- -1.091 -1.744 0.511 RESID 117 (S): 4.299 -0.039 ----- 0.400 1.271 1.549 RESID 118 (G): 5.063 ----- ----- 0.336 ----- 2.629 RESID 119 (D): -4.212 -0.020 ----- -1.042 2.253 -0.545 RESID 120 (Y): -2.668 1.629 ----- -2.102 0.201 -1.583 RESID 121 (H): ----- 0.066 ----- 1.215 -2.108 ----- RESID 122 (D): -5.471 0.246 ----- -3.627 -3.940 0.100 RESID 124 (I): 4.323 0.042 ----- 3.015 -0.503 -0.368 RESID 125 (K): 2.114 0.026 ----- 0.773 0.074 -0.382 RESID 126 (R): -1.660 0.036 ----- 1.501 0.696 0.220 RESID 127 (G): -2.309 ----- ----- -0.016 ----- -0.064 RESID 128 (T): -4.402 -0.168 ----- 1.215 -0.757 1.057 RESID 129 (Y): 1.753 0.032 ----- 2.024 -0.231 -1.275 RESID 130 (D): -2.352 0.381 ----- -2.555 2.790 0.756 RESID 132 (G): -1.845 ----- ----- -0.856 ----- 0.557 RESID 133 (H): -4.990 0.781 ----- 0.773 2.306 -0.968 RESID 134 (V): 10.443 -0.333 ----- 2.060 2.238 1.042 RESID 135 (E): -4.525 0.482 ----- -1.985 1.049 0.526 RESID 136 (L): -2.068 -0.136 ----- 0.254 0.804 -0.206 DATA CS_STAT_INFO N RMS: 3.796 ppm Count: 126 Average Difference: 0.562 +/- 3.770 ppm DATA CS_STAT_INFO HA RMS: 0.359 ppm Count: 140 Average Difference: -0.062 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.572 ppm Count: 131 Average Difference: 0.044 +/- 1.577 ppm DATA CS_STAT_INFO CB RMS: 1.417 ppm Count: 120 Average Difference: -0.074 +/- 1.421 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 126 Average Difference: -0.046 +/- 0.610 ppm